N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-2-(methoxymethyl)-1-methyl-5-(2-phenylacetamido)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 632596
• 分子式: C26H31N5O4
• 平均质量: 477.55544
• 单一同位素质量: 477.2376045
• SMILES: c1(c2n(c(nc2cc(c1)NC(=O)Cc1ccccc1)COC)C)C(=O)NCC1CN(C(=O)C1)CC
• Canonical SMILES: COCc1nc2c(n1C)c(cc(c2)NC(=O)Cc1ccccc1)C(=O)NCC1CC(=O)N(C1)CC
• InChI: InChI=1S/C26H31N5O4/c1-4-31-15-18(11-24(31)33)14-27-26(34)20-12-19(28-23(32)10-17-8-6-5-7-9-17)13-21-25(20)30(2)22(29-21)16-35-3/h5-9,12-13,18H,4,10-11,14-16H2,1-3H3,(H,27,34)(H,28,32)
• InChIKey: ZDRUDBQNEGFKCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-2-(methoxymethyl)-1-methyl-5-(2-phenylacetamido)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-2-(methoxymethyl)-3-methyl-6-(2-phenylacetamido)-1,3-benzodiazole-4-carboxamide
• 别名: N-[(1-ethyl-5-oxo-3-pyrrolidinyl)methyl]-2-(methoxymethyl)-1-methyl-5-[(phenylacetyl)amino]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.223574
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0587709
• LogD (pH = 7.4): 1.067677
• Log P: 1.0677925
• 摩尔折射率: 134.2627 cm^3
• 极化性: 51.46315 Å^3
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.94
• LOG S: -4.83
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 7