1-(2-methoxyethyl)-7-(pyridine-3-amido)-N-[1-(thiophen-3-yl)propan-2-yl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 381734
• 分子式: C24H25N5O3S
• 平均质量: 463.552
• 单一同位素质量: 463.16781069
• SMILES: n1c2c(c(NC(=O)c3cnccc3)cc(C(=O)NC(Cc3cscc3)C)c2)n(c1)CCOC
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)C(=O)NC(Cc1cscc1)C)NC(=O)c1cccnc1
• InChI: InChI=1S/C24H25N5O3S/c1-16(10-17-5-9-33-14-17)27-24(31)19-11-20-22(29(15-26-20)7-8-32-2)21(12-19)28-23(30)18-4-3-6-25-13-18/h3-6,9,11-16H,7-8,10H2,1-2H3,(H,27,31)(H,28,30)
• InChIKey: RIGPKGWVKRLDBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-7-(pyridine-3-amido)-N-[1-(thiophen-3-yl)propan-2-yl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-7-(pyridine-3-amido)-N-[1-(thiophen-3-yl)propan-2-yl]-1,3-benzodiazole-5-carboxamide
• 别名: 1-(2-methoxyethyl)-N-[1-methyl-2-(3-thienyl)ethyl]-7-[(3-pyridinylcarbonyl)amino]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.950985
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5089595
• LogD (pH = 7.4): 2.5936577
• Log P: 2.5948846
• 摩尔折射率: 129.1526 cm^3
• 极化性: 49.10332 Å^3
• 极化表面积: 98.14 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: 2.59
• LOG S: -5.34
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 8