N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 571585
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(C(=O)NCc1cc3c(c([nH]c3cc1)CC)C)c2
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)c1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C20H20N4O2/c1-3-15-11(2)14-8-12(4-6-16(14)22-15)10-21-19(25)13-5-7-17-18(9-13)24-20(26)23-17/h4-9,22H,3,10H2,1-2H3,(H,21,25)(H2,23,24,26)
• InChIKey: GHFFOKYQSIIUQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-oxo-1,3-dihydro-1,3-benzodiazole-5-carboxamide
• 别名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.509013
• 质子受体: 2
• 质子供体: 4
• LogD (pH = 5.5): 3.2784657
• LogD (pH = 7.4): 3.2784626
• Log P: 3.278466
• 摩尔折射率: 104.3839 cm^3
• 极化性: 38.58972 Å^3
• 极化表面积: 86.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 4
• Log P: 3.42
• LOG S: -4.66
• 极化表面积: 93.54 Å^2
• 可自由旋转的化学键: 4