N-(furan-2-ylmethyl)-7-(2-methoxyacetamido)-N-methyl-1-(2-phenylethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 483782
• 分子式: C25H26N4O4
• 平均质量: 446.49834
• 单一同位素质量: 446.19540533
• SMILES: c12ncn(c1c(NC(=O)COC)cc(C(=O)N(Cc1occc1)C)c2)CCc1ccccc1
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(CCc1ccccc1)cn2)C(=O)N(Cc1ccco1)C
• InChI: InChI=1S/C25H26N4O4/c1-28(15-20-9-6-12-33-20)25(31)19-13-21-24(22(14-19)27-23(30)16-32-2)29(17-26-21)11-10-18-7-4-3-5-8-18/h3-9,12-14,17H,10-11,15-16H2,1-2H3,(H,27,30)
• InChIKey: FAUFXWAEVBIIEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-7-(2-methoxyacetamido)-N-methyl-1-(2-phenylethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-7-(2-methoxyacetamido)-N-methyl-1-(2-phenylethyl)-1,3-benzodiazole-5-carboxamide
• 别名: N-(2-furylmethyl)-7-[(methoxyacetyl)amino]-N-methyl-1-(2-phenylethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.52551
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5602643
• LogD (pH = 7.4): 2.6414137
• Log P: 2.6426153
• 摩尔折射率: 126.4245 cm^3
• 极化性: 48.15395 Å^3
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.93
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 8