(2R,3R,4S)-3-(4-HYDROXYPHENYL)-4-METHYL-2-[4-(2-PYRROLIDIN-1-YLETHOXY)PHENYL]CHROMAN-6-OL
Thuốc Gốc
Small Molecule
CTHH: C28H31NO4
PTK: 445.55
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
445.55
Monoisotopic mass
445.225308485
InChI
InChI=1S/C28H31NO4/c1-19-25-18-23(31)10-13-26(25)33-28(27(19)20-4-8-22(30)9-5-20)21-6-11-24(12-7-21)32-17-16-29-14-2-3-15-29/h4-13,18-19,27-28,30-31H,2-3,14-17H2,1H3/t19-,27-,28+/m1/s1
InChI Key
InChIKey=XPVKGTWRXBSJKO-LHXLBICKSA-N
IUPAC Name
(2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-3,4-dihydro-2H-1-benzopyran-6-ol
Traditional IUPAC Name
(2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-3,4-dihydro-2H-1-benzopyran-6-ol
SMILES
[H][C@@]1(C)C2=CC(O)=CC=C2O[C@@]([H])(C2=CC=C(OCCN3CCCC3)C=C2)[C@@]1([H])C1=CC=C(O)C=C1
Độ hòa tan
4.44e-03 g/l
logP
5.17
logS
-5
pKa (strongest acidic)
9.78
pKa (Strongest Basic)
8.9
PSA
62.16 Å2
Refractivity
129.81 m3·mol-1
Polarizability
50.08 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
5
H Bond Donor Count
2
Physiological Charge
1
Number of Rings
5
Bioavailability
1
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
Bạn thấy hài lòng ?
Bạn chưa hài lòng ?
... loading
... loading