methyl 2-{[7-(2-methoxyacetamido)-1-(2-phenylethyl)-1H-1,3-benzodiazol-5-yl]formamido}-4-(methylsulfanyl)butanoate

• ChemBase编号: 454938
• 分子式: C25H30N4O5S
• 平均质量: 498.5945
• 单一同位素质量: 498.19369108
• SMILES: n1c2c(c(NC(=O)COC)cc(C(=O)NC(C(=O)OC)CCSC)c2)n(c1)CCc1ccccc1
• Canonical SMILES: CSCCC(C(=O)OC)NC(=O)c1cc(NC(=O)COC)c2c(c1)ncn2CCc1ccccc1
• InChI: InChI=1S/C25H30N4O5S/c1-33-15-22(30)27-21-14-18(24(31)28-19(10-12-35-3)25(32)34-2)13-20-23(21)29(16-26-20)11-9-17-7-5-4-6-8-17/h4-8,13-14,16,19H,9-12,15H2,1-3H3,(H,27,30)(H,28,31)
• InChIKey: PSMPRARAQFQMLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[7-(2-methoxyacetamido)-1-(2-phenylethyl)-1H-1,3-benzodiazol-5-yl]formamido}-4-(methylsulfanyl)butanoate
• IUPAC传统名: methyl 2-{[7-(2-methoxyacetamido)-1-(2-phenylethyl)-1,3-benzodiazol-5-yl]formamido}-4-(methylsulfanyl)butanoate
• 别名: methyl N-{[7-[(methoxyacetyl)amino]-1-(2-phenylethyl)-1H-benzimidazol-5-yl]carbonyl}methioninate

理论计算性质

JChem

• Acid pKa: 11.52533
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3942797
• LogD (pH = 7.4): 2.4770613
• Log P: 2.4782896
• 摩尔折射率: 136.9606 cm^3
• 极化性: 52.90131 Å^3
• 极化表面积: 111.55 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.93
• LOG S: -6.31
• 极化表面积: 111.55 Å^2
• 可自由旋转的化学键: 10