1-{2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 693922
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(CC(=O)N2CC(Cn3nccc3)OCCC2)C(=O)CCc2c1cccc2
• Canonical SMILES: O=C(N1CCCOC(C1)Cn1cccn1)CN1C(=O)CCc2c1cccc2
• InChI: InChI=1S/C20H24N4O3/c25-19-8-7-16-5-1-2-6-18(16)24(19)15-20(26)22-10-4-12-27-17(13-22)14-23-11-3-9-21-23/h1-3,5-6,9,11,17H,4,7-8,10,12-15H2
• InChIKey: AYEYKHVAZNWTSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 1-{2-oxo-2-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}-3,4-dihydroquinolin-2-one
• 别名: 1-{2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.257795
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6297561
• LogD (pH = 7.4): 0.6298834
• Log P: 0.629885
• 摩尔折射率: 111.6045 cm^3
• 极化性: 38.645176 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.29
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4