4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 612174
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(C(=O)N2CCN(c3c(C)cccc3)CCC2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C22H23N3O2/c1-16-7-2-5-10-20(16)24-11-6-12-25(14-13-24)22(27)18-15-21(26)23-19-9-4-3-8-17(18)19/h2-5,7-10,15H,6,11-14H2,1H3,(H,23,26)
• InChIKey: ANERZIWSAPJNMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]-1H-quinolin-2-one
• 别名: 4-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]carbonyl}-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.376872
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.913565
• LogD (pH = 7.4): 3.038411
• Log P: 3.04026
• 摩尔折射率: 109.3492 cm^3
• 极化性: 40.17317 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.95
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2