6,7,8,9-TETRAHYDRO-4-HYDROXY-3-(1-PHENYLPROPYL)CYCLOHEPTA[B]PYRAN-2-ONE
Thuốc Gốc
Small Molecule
CTHH: C19H22O3
PTK: 298.3762
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C19H22O3
Phân tử khối
298.3762
Monoisotopic mass
298.15689457
InChI
InChI=1S/C19H22O3/c1-2-14(13-9-5-3-6-10-13)17-18(20)15-11-7-4-8-12-16(15)22-19(17)21/h3,5-6,9-10,14,20H,2,4,7-8,11-12H2,1H3/t14-/m0/s1
InChI Key
InChIKey=YKJXQZGJGDTEOC-AWEZNQCLSA-N
IUPAC Name
4-hydroxy-3-[(1S)-1-phenylpropyl]-2H,5H,6H,7H,8H,9H-cyclohepta[b]pyran-2-one
Traditional IUPAC Name
4-hydroxy-3-[(1S)-1-phenylpropyl]-5H,6H,7H,8H,9H-cyclohepta[b]pyran-2-one
SMILES
[H][C@](CC)(C1=CC=CC=C1)C1=C(O)C2=C(CCCCC2)OC1=O
Độ hòa tan
2.85e-02 g/l
logP
4.45
logS
-4
pKa (strongest acidic)
7.56
pKa (Strongest Basic)
-6.1
PSA
46.53 Å2
Refractivity
88.22 m3·mol-1
Polarizability
33.24 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
2
H Bond Donor Count
1
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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