3-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 521177
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: c1(C(=O)N2C(CC2)c2cc(OC)ccc2)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)c1cc2CCCCc2[nH]c1=O
• InChI: InChI=1S/C20H22N2O3/c1-25-15-7-4-6-14(11-15)18-9-10-22(18)20(24)16-12-13-5-2-3-8-17(13)21-19(16)23/h4,6-7,11-12,18H,2-3,5,8-10H2,1H3,(H,21,23)
• InChIKey: PATXQJLETJNVGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 3-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one
• 别名: 3-{[2-(3-methoxyphenyl)azetidin-1-yl]carbonyl}-5,6,7,8-tetrahydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.963303
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7083158
• LogD (pH = 7.4): 1.7082123
• Log P: 1.7083174
• 摩尔折射率: 96.8015 cm^3
• 极化性: 36.532192 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.03
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 3