7-(2-methoxyacetamido)-N,1-dimethyl-N-[2-methyl-3-(pyrrolidin-1-yl)propyl]-2-phenyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 332914
• 分子式: C27H35N5O3
• 平均质量: 477.5985
• 单一同位素质量: 477.27399001
• SMILES: n1(c(nc2c1c(NC(=O)COC)cc(C(=O)N(CC(CN1CCCC1)C)C)c2)c1ccccc1)C
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(C)c(n2)c1ccccc1)C(=O)N(CC(CN1CCCC1)C)C
• InChI: InChI=1S/C27H35N5O3/c1-19(17-32-12-8-9-13-32)16-30(2)27(34)21-14-22(28-24(33)18-35-4)25-23(15-21)29-26(31(25)3)20-10-6-5-7-11-20/h5-7,10-11,14-15,19H,8-9,12-13,16-18H2,1-4H3,(H,28,33)
• InChIKey: YHSUSXOUYRGSTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyacetamido)-N,1-dimethyl-N-[2-methyl-3-(pyrrolidin-1-yl)propyl]-2-phenyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 7-(2-methoxyacetamido)-N,1-dimethyl-N-[2-methyl-3-(pyrrolidin-1-yl)propyl]-2-phenyl-1,3-benzodiazole-5-carboxamide
• 别名: 7-[(methoxyacetyl)amino]-N,1-dimethyl-N-[2-methyl-3-(1-pyrrolidinyl)propyl]-2-phenyl-1H-benzimidazole-5-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -4.72
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 1
• Log P: 3.58

JChem

• 摩尔折射率: 149.9969 cm^3
• 极化性: 54.30006 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 11.544445
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5886406
• LogD (pH = 7.4): 0.67705727
• Log P: 2.713502