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

• ChemBase编号: 317798
• 分子式: C25H31N5O3
• 平均质量: 449.54534
• 单一同位素质量: 449.24268988
• SMILES: n1(c(nc2c1c(NC(=O)COC)cc(C(=O)NCC1N(CCC1)CC)c2)c1ccccc1)C
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(C)c(n2)c1ccccc1)C(=O)NCC1CCCN1CC
• InChI: InChI=1S/C25H31N5O3/c1-4-30-12-8-11-19(30)15-26-25(32)18-13-20(27-22(31)16-33-3)23-21(14-18)28-24(29(23)2)17-9-6-5-7-10-17/h5-7,9-10,13-14,19H,4,8,11-12,15-16H2,1-3H3,(H,26,32)(H,27,31)
• InChIKey: PDFZTIRLFWVDPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.540038
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.42990327
• LogD (pH = 7.4): 1.3375454
• Log P: 2.4868724
• 摩尔折射率: 140.2372 cm^3
• 极化性: 50.61288 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.82
• LOG S: -4.77
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6