N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-2,8-dimethylquinoline-4-carboxamide

• ChemBase编号: 611385
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)c1c2c(nc(c1)C)c(ccc2)C)C
• Canonical SMILES: Cc1cc(C(=O)NCc2ccc3c(c2)n(C)c(=O)n3C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C22H22N4O2/c1-13-6-5-7-16-17(10-14(2)24-20(13)16)21(27)23-12-15-8-9-18-19(11-15)26(4)22(28)25(18)3/h5-11H,12H2,1-4H3,(H,23,27)
• InChIKey: IGWSJZDNHOEBFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-2,8-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-2,8-dimethylquinoline-4-carboxamide
• 别名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-2,8-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.227335
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8324556
• LogD (pH = 7.4): 2.8365908
• Log P: 2.836644
• 摩尔折射率: 108.3683 cm^3
• 极化性: 41.854275 Å^3
• 极化表面积: 65.54 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: 3.21
• LOG S: -4.67
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 3