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

• ChemBase编号: 643027
• 分子式: C25H27N5O3S
• 平均质量: 477.57858
• 单一同位素质量: 477.18346075
• SMILES: c1(c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC)C(=O)NC(Cc1scnc1)C
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)NC(Cc1cncs1)C)CCc1ccccc1
• InChI: InChI=1S/C25H27N5O3S/c1-17(10-20-13-26-16-34-20)28-25(32)21-11-19(29-23(31)14-33-2)12-22-24(21)30(15-27-22)9-8-18-6-4-3-5-7-18/h3-7,11-13,15-17H,8-10,14H2,1-2H3,(H,28,32)(H,29,31)
• InChIKey: XXNYYYOQUHKGFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.372834
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7851396
• LogD (pH = 7.4): 2.85418
• Log P: 2.8551612
• 摩尔折射率: 133.4136 cm^3
• 极化性: 50.9124 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: 3.0
• LOG S: -5.16
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 9