N-(furan-2-ylmethyl)-2-(methoxymethyl)-N,1-dimethyl-5-(2-phenylacetamido)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 454160
• 分子式: C25H26N4O4
• 平均质量: 446.49834
• 单一同位素质量: 446.19540533
• SMILES: c1(c2n(c(nc2cc(c1)NC(=O)Cc1ccccc1)COC)C)C(=O)N(Cc1occc1)C
• Canonical SMILES: COCc1nc2c(n1C)c(cc(c2)NC(=O)Cc1ccccc1)C(=O)N(Cc1ccco1)C
• InChI: InChI=1S/C25H26N4O4/c1-28(15-19-10-7-11-33-19)25(31)20-13-18(26-23(30)12-17-8-5-4-6-9-17)14-21-24(20)29(2)22(27-21)16-32-3/h4-11,13-14H,12,15-16H2,1-3H3,(H,26,30)
• InChIKey: AEHYFFXBQKWTMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-2-(methoxymethyl)-N,1-dimethyl-5-(2-phenylacetamido)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-2-(methoxymethyl)-N,3-dimethyl-6-(2-phenylacetamido)-1,3-benzodiazole-4-carboxamide
• 别名: N-(2-furylmethyl)-2-(methoxymethyl)-N,1-dimethyl-5-[(phenylacetyl)amino]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.242256
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5783021
• LogD (pH = 7.4): 2.5867758
• Log P: 2.5868857
• 摩尔折射率: 126.2195 cm^3
• 极化性: 48.22683 Å^3
• 极化表面积: 89.6 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: 1
• Log P: 2.7
• LOG S: -5.34
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 7