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

• ChemBase编号: 695776
• 分子式: C25H30N4O5S
• 平均质量: 498.5945
• 单一同位素质量: 498.19369108
• SMILES: c1(c2n(c(nc2cc(c1)NC(=O)Cc1ccccc1)COC)C)C(=O)NC(C(=O)OC)CCSC
• Canonical SMILES: COCc1nc2c(n1C)c(cc(c2)NC(=O)Cc1ccccc1)C(=O)NC(C(=O)OC)CCSC
• InChI: InChI=1S/C25H30N4O5S/c1-29-21(15-33-2)27-20-14-17(26-22(30)12-16-8-6-5-7-9-16)13-18(23(20)29)24(31)28-19(10-11-35-4)25(32)34-3/h5-9,13-14,19H,10-12,15H2,1-4H3,(H,26,30)(H,28,31)
• InChIKey: GUXIKVDSCDJCRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[2-(methoxymethyl)-1-methyl-5-(2-phenylacetamido)-1H-1,3-benzodiazol-7-yl]formamido}-4-(methylsulfanyl)butanoate
• IUPAC传统名: methyl 2-{[2-(methoxymethyl)-3-methyl-6-(2-phenylacetamido)-1,3-benzodiazol-4-yl]formamido}-4-(methylsulfanyl)butanoate
• 别名: methyl N-({2-(methoxymethyl)-1-methyl-5-[(phenylacetyl)amino]-1H-benzimidazol-7-yl}carbonyl)methioninate

理论计算性质

JChem

• Acid pKa: 13.224371
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.413754
• LogD (pH = 7.4): 2.4224472
• Log P: 2.4225597
• 摩尔折射率: 136.7556 cm^3
• 极化性: 52.973526 Å^3
• 极化表面积: 111.55 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.49
• LOG S: -5.83
• 极化表面积: 111.55 Å^2
• 可自由旋转的化学键: 9