7-(3-methoxypropanamido)-N,1-dimethyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-phenyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 601781
• 分子式: C26H29N5O3S
• 平均质量: 491.60516
• 单一同位素质量: 491.19911081
• SMILES: n1(c(nc2c1c(NC(=O)CCOC)cc(C(=O)N(C(c1nc(cs1)C)C)C)c2)c1ccccc1)C
• Canonical SMILES: COCCC(=O)Nc1cc(cc2c1n(C)c(n2)c1ccccc1)C(=O)N(C(c1scc(n1)C)C)C
• InChI: InChI=1S/C26H29N5O3S/c1-16-15-35-25(27-16)17(2)30(3)26(33)19-13-20(28-22(32)11-12-34-5)23-21(14-19)29-24(31(23)4)18-9-7-6-8-10-18/h6-10,13-15,17H,11-12H2,1-5H3,(H,28,32)
• InChIKey: IAFNNWUIKNKCEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-methoxypropanamido)-N,1-dimethyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-phenyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 7-(3-methoxypropanamido)-N,1-dimethyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-phenyl-1,3-benzodiazole-5-carboxamide
• 别名: 7-[(3-methoxypropanoyl)amino]-N,1-dimethyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-phenyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.283102
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2379816
• LogD (pH = 7.4): 3.2627795
• Log P: 3.263111
• 摩尔折射率: 148.0878 cm^3
• 极化性: 53.410656 Å^3
• 极化表面积: 89.35 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: 3.44
• LOG S: -6.43
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7