6-methyl-3-{[methyl({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 334397
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN(Cc1nc(no1)c1ncccc1)C
• Canonical SMILES: CN(Cc1cc2cc(C)ccc2[nH]c1=O)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C20H19N5O2/c1-13-6-7-16-14(9-13)10-15(20(26)22-16)11-25(2)12-18-23-19(24-27-18)17-5-3-4-8-21-17/h3-10H,11-12H2,1-2H3,(H,22,26)
• InChIKey: DJQFXDVBUJQZNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-{[methyl({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-methyl-3-{[methyl({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}-1H-quinolin-2-one
• 别名: 6-methyl-3-({methyl[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.870928
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.074174
• LogD (pH = 7.4): 3.1992521
• Log P: 3.2738562
• 摩尔折射率: 115.6169 cm^3
• 极化性: 39.06008 Å^3
• 极化表面积: 84.15 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: 6
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.34
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5