2-benzyl-N,1-dimethyl-5-propanamido-N-[1-(thiophen-2-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 389688
• 分子式: C26H28N4O2S
• 平均质量: 460.59112
• 单一同位素质量: 460.19329716
• SMILES: c1(C(=O)N(C(c2sccc2)C)C)c2n(c(nc2cc(c1)NC(=O)CC)Cc1ccccc1)C
• Canonical SMILES: CCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N(C(c1cccs1)C)C)C)Cc1ccccc1
• InChI: InChI=1S/C26H28N4O2S/c1-5-24(31)27-19-15-20(26(32)29(3)17(2)22-12-9-13-33-22)25-21(16-19)28-23(30(25)4)14-18-10-7-6-8-11-18/h6-13,15-17H,5,14H2,1-4H3,(H,27,31)
• InChIKey: WOSAVPZXZVTCAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.452748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.6274395
• LogD (pH = 7.4): 4.7292714
• Log P: 4.730753
• 摩尔折射率: 133.3108 cm^3
• 极化性: 51.086685 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 4.75
• LOG S: -6.84
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6