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

• ChemBase编号: 721556
• 分子式: C25H27N5O2S
• 平均质量: 461.57918
• 单一同位素质量: 461.18854613
• SMILES: c1(c2n(c(nc2cc(c1)NC(=O)CC)Cc1ccccc1)C)C(=O)N(Cc1nc(sc1)C)C
• Canonical SMILES: CCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N(Cc1csc(n1)C)C)C)Cc1ccccc1
• InChI: InChI=1S/C25H27N5O2S/c1-5-23(31)27-18-12-20(25(32)29(3)14-19-15-33-16(2)26-19)24-21(13-18)28-22(30(24)4)11-17-9-7-6-8-10-17/h6-10,12-13,15H,5,11,14H2,1-4H3,(H,27,31)
• InChIKey: ZMOBJDNTKJADSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-N,1-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-propanamido-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 2-benzyl-N,3-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-propanamido-1,3-benzodiazole-4-carboxamide
• 别名: 2-benzyl-N,1-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(propionylamino)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.452825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1598835
• LogD (pH = 7.4): 3.2631247
• Log P: 3.2646258
• 摩尔折射率: 131.129 cm^3
• 极化性: 50.12541 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.64
• LOG S: -6.04
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6