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

• ChemBase编号: 746491
• 分子式: C26H32N4O4S
• 平均质量: 496.62168
• 单一同位素质量: 496.21442652
• SMILES: n1(c2c(C(=O)NC(C(=O)OC)CCSC)cc(NC(=O)C(C)C)cc2nc1C)Cc1ccccc1
• Canonical SMILES: CSCCC(C(=O)OC)NC(=O)c1cc(NC(=O)C(C)C)cc2c1n(Cc1ccccc1)c(n2)C
• InChI: InChI=1S/C26H32N4O4S/c1-16(2)24(31)28-19-13-20(25(32)29-21(11-12-35-5)26(33)34-4)23-22(14-19)27-17(3)30(23)15-18-9-7-6-8-10-18/h6-10,13-14,16,21H,11-12,15H2,1-5H3,(H,28,31)(H,29,32)
• InChIKey: JWXYLOLPOXDPSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.300404
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5121908
• LogD (pH = 7.4): 3.7266932
• Log P: 3.7303367
• 摩尔折射率: 139.3943 cm^3
• 极化性: 54.036804 Å^3
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.05
• LOG S: -7.46
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 8