5-(2-methoxyacetamido)-1-(2-phenylethyl)-N-[2-(1,3-thiazol-4-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 841706
• 分子式: C24H25N5O3S
• 平均质量: 463.552
• 单一同位素质量: 463.16781069
• SMILES: c1(c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC)C(=O)NCCc1ncsc1
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)NCCc1cscn1)CCc1ccccc1
• InChI: InChI=1S/C24H25N5O3S/c1-32-13-22(30)28-19-11-20(24(31)25-9-7-18-14-33-16-27-18)23-21(12-19)26-15-29(23)10-8-17-5-3-2-4-6-17/h2-6,11-12,14-16H,7-10,13H2,1H3,(H,25,31)(H,28,30)
• InChIKey: BIWIMNIVYDXMAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxyacetamido)-1-(2-phenylethyl)-N-[2-(1,3-thiazol-4-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-(2-methoxyacetamido)-3-(2-phenylethyl)-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-benzodiazole-4-carboxamide
• 别名: 5-[(methoxyacetyl)amino]-1-(2-phenylethyl)-N-[2-(1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.372373
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2653549
• LogD (pH = 7.4): 2.3349802
• Log P: 2.3359702
• 摩尔折射率: 128.5225 cm^3
• 极化性: 49.07233 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.69
• LOG S: -5.64
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 9