N-[2-(furan-2-yl)ethyl]-7-(3-methoxypropanamido)-1-methyl-2-phenyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 436397
• 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)NCCc1occc1)c2)c1ccccc1)C
• Canonical SMILES: COCCC(=O)Nc1cc(cc2c1n(C)c(n2)c1ccccc1)C(=O)NCCc1ccco1
• InChI: InChI=1S/C25H26N4O4/c1-29-23-20(27-22(30)11-14-32-2)15-18(25(31)26-12-10-19-9-6-13-33-19)16-21(23)28-24(29)17-7-4-3-5-8-17/h3-9,13,15-16H,10-12,14H2,1-2H3,(H,26,31)(H,27,30)
• InChIKey: TYWJDDRYELOCDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.28014
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7013173
• LogD (pH = 7.4): 2.7272012
• Log P: 2.7275476
• 摩尔折射率: 136.8266 cm^3
• 极化性: 48.900528 Å^3
• 极化表面积: 98.39 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: 2
• Log P: 3.85
• LOG S: -6.24
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 8