3-({cyclopropyl[(3-hydroxyphenyl)methyl]amino}methyl)-7-fluoro-1,2-dihydroquinolin-2-one

• ChemBase编号: 408675
• 分子式: C20H19FN2O2
• 平均质量: 338.3754632
• 单一同位素质量: 338.14305608
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CN(C1CC1)Cc1cc(O)ccc1
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)c(c2)CN(C1CC1)Cc1cccc(c1)O
• InChI: InChI=1S/C20H19FN2O2/c21-16-5-4-14-9-15(20(25)22-19(14)10-16)12-23(17-6-7-17)11-13-2-1-3-18(24)8-13/h1-5,8-10,17,24H,6-7,11-12H2,(H,22,25)
• InChIKey: GOUZQUYFZOGTTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({cyclopropyl[(3-hydroxyphenyl)methyl]amino}methyl)-7-fluoro-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({cyclopropyl[(3-hydroxyphenyl)methyl]amino}methyl)-7-fluoro-1H-quinolin-2-one
• 别名: 3-{[cyclopropyl(3-hydroxybenzyl)amino]methyl}-7-fluoroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.434769
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0768573
• LogD (pH = 7.4): 2.8220727
• Log P: 3.272998
• 摩尔折射率: 97.1589 cm^3
• 极化性: 36.003445 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.55
• LOG S: -4.12
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5