N-[4-CHLORO-3-(PYRIDIN-3-YLOXYMETHYL)-PHENYL]-3-FLUORO-
Thuốc Gốc
Small Molecule
CTHH: C23H25ClFN3O3
PTK: 445.914
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C23H25ClFN3O3
Phân tử khối
445.914
Monoisotopic mass
445.156847593
InChI
InChI=1S/C23H25ClFN3O3/c24-22-4-3-19(11-17(22)15-31-21-2-1-5-26-14-21)27-23(29)16-10-18(25)13-20(12-16)28-6-8-30-9-7-28/h1-5,10-11,14,18,20H,6-9,12-13,15H2,(H,27,29)/t18-,20-/m0/s1
InChI Key
InChIKey=YQJVDUKATDECHF-ICSRJNTNSA-N
IUPAC Name
(3R,5S)-N-{4-chloro-3-[(pyridin-3-yloxy)methyl]phenyl}-3-fluoro-5-(morpholin-4-yl)cyclohex-1-ene-1-carboxamide
Traditional IUPAC Name
(3R,5S)-N-{4-chloro-3-[(pyridin-3-yloxy)methyl]phenyl}-3-fluoro-5-(morpholin-4-yl)cyclohex-1-ene-1-carboxamide
SMILES
[H][C@@]1(F)C[C@]([H])(CC(=C1)C(=O)NC1=CC=C(Cl)C(COC2=CN=CC=C2)=C1)N1CCOCC1
Độ hòa tan
5.19e-02 g/l
logP
2.82
logS
-3.9
pKa (strongest acidic)
14.17
pKa (Strongest Basic)
7.43
PSA
63.69 Å2
Refractivity
118.97 m3·mol-1
Polarizability
44.9 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
5
H Bond Donor Count
1
Physiological Charge
1
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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