5-acetamido-1-ethyl-2-(3-methoxyphenyl)-N-methyl-N-(thiophen-3-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 580487
• 分子式: C25H26N4O3S
• 平均质量: 462.56394
• 单一同位素质量: 462.17256171
• SMILES: c1(n(c2c(C(=O)N(Cc3cscc3)C)cc(cc2n1)NC(=O)C)CC)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2c(n1CC)c(cc(c2)NC(=O)C)C(=O)N(Cc1cscc1)C
• InChI: InChI=1S/C25H26N4O3S/c1-5-29-23-21(25(31)28(3)14-17-9-10-33-15-17)12-19(26-16(2)30)13-22(23)27-24(29)18-7-6-8-20(11-18)32-4/h6-13,15H,5,14H2,1-4H3,(H,26,30)
• InChIKey: GVAFGBNPRLPOEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetamido-1-ethyl-2-(3-methoxyphenyl)-N-methyl-N-(thiophen-3-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-acetamido-3-ethyl-2-(3-methoxyphenyl)-N-methyl-N-(thiophen-3-ylmethyl)-1,3-benzodiazole-4-carboxamide
• 别名: 5-(acetylamino)-1-ethyl-2-(3-methoxyphenyl)-N-methyl-N-(3-thienylmethyl)-1H-benzimidazole-7-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.49
• LOG S: -5.96
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): 3.7283993
• LogD (pH = 7.4): 3.7474556
• Log P: 3.747705
• 摩尔折射率: 141.6318 cm^3
• 极化性: 50.66952 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.591084
• 质子受体: 4