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

• ChemBase编号: 469234
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)NCc1cc2c(c([nH]c2cc1)CC)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C22H24N4O2/c1-3-17-14(2)16-12-15(8-9-18(16)24-17)13-23-21(27)10-11-26-20-7-5-4-6-19(20)25-22(26)28/h4-9,12,24H,3,10-11,13H2,1-2H3,(H,23,27)(H,25,28)
• InChIKey: DHNUKLONDFUZMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.91243
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.3808784
• LogD (pH = 7.4): 3.3808773
• Log P: 3.3808784
• 摩尔折射率: 111.0276 cm^3
• 极化性: 42.49805 Å^3
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 3.06
• LOG S: -4.56
• 极化表面积: 82.68 Å^2
• 可自由旋转的化学键: 6