ethyl 4-[2-(methoxymethyl)-1-methyl-5-(2-phenylacetamido)-1H-1,3-benzodiazole-7-carbonyl]piperazine-1-carboxylate

• ChemBase编号: 570673
• 分子式: C26H31N5O5
• 平均质量: 493.55484
• 单一同位素质量: 493.23251912
• SMILES: c1(c2n(c(nc2cc(c1)NC(=O)Cc1ccccc1)COC)C)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1cc(NC(=O)Cc2ccccc2)cc2c1n(C)c(n2)COC
• InChI: InChI=1S/C26H31N5O5/c1-4-36-26(34)31-12-10-30(11-13-31)25(33)20-15-19(27-23(32)14-18-8-6-5-7-9-18)16-21-24(20)29(2)22(28-21)17-35-3/h5-9,15-16H,4,10-14,17H2,1-3H3,(H,27,32)
• InChIKey: IHGAHJYXGIMZJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[2-(methoxymethyl)-1-methyl-5-(2-phenylacetamido)-1H-1,3-benzodiazole-7-carbonyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[2-(methoxymethyl)-3-methyl-6-(2-phenylacetamido)-1,3-benzodiazole-4-carbonyl]piperazine-1-carboxylate
• 别名: ethyl 4-({2-(methoxymethyl)-1-methyl-5-[(phenylacetyl)amino]-1H-benzimidazol-7-yl}carbonyl)-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.2422695
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.843683
• LogD (pH = 7.4): 1.8521689
• Log P: 1.8522788
• 摩尔折射率: 135.9095 cm^3
• 极化性: 52.168728 Å^3
• 极化表面积: 106.0 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: 7
• 质子供体: 1
• Log P: 2.76
• LOG S: -6.42
• 极化表面积: 106.0 Å^2
• 可自由旋转的化学键: 5