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

• ChemBase编号: 401561
• 分子式: C25H26N4O4
• 平均质量: 446.49834
• 单一同位素质量: 446.19540533
• SMILES: n1(c(nc2c1c(NC(=O)CCOC)cc(C(=O)N(Cc1occc1)C)c2)c1ccccc1)C
• Canonical SMILES: COCCC(=O)Nc1cc(cc2c1n(C)c(n2)c1ccccc1)C(=O)N(Cc1ccco1)C
• InChI: InChI=1S/C25H26N4O4/c1-28(16-19-10-7-12-33-19)25(31)18-14-20(26-22(30)11-13-32-3)23-21(15-18)27-24(29(23)2)17-8-5-4-6-9-17/h4-10,12,14-15H,11,13,16H2,1-3H3,(H,26,30)
• InChIKey: RXXZPRREHWZRBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-7-(3-methoxypropanamido)-N,1-dimethyl-2-phenyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-7-(3-methoxypropanamido)-N,1-dimethyl-2-phenyl-1,3-benzodiazole-5-carboxamide
• 别名: N-(2-furylmethyl)-7-[(3-methoxypropanoyl)amino]-N,1-dimethyl-2-phenyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.283181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.866113
• LogD (pH = 7.4): 2.890932
• Log P: 2.891264
• 摩尔折射率: 136.8579 cm^3
• 极化性: 48.898796 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: 3.46
• LOG S: -5.69
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 7