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

• ChemBase编号: 523768
• 分子式: C25H30N4O5S
• 平均质量: 498.5945
• 单一同位素质量: 498.19369108
• SMILES: n1(c(nc2c1c(NC(=O)CCOC)cc(C(=O)NC(C(=O)OC)CCSC)c2)c1ccccc1)C
• Canonical SMILES: COCCC(=O)Nc1cc(cc2c1n(C)c(n2)c1ccccc1)C(=O)NC(C(=O)OC)CCSC
• InChI: InChI=1S/C25H30N4O5S/c1-29-22-19(26-21(30)10-12-33-2)14-17(24(31)28-18(11-13-35-4)25(32)34-3)15-20(22)27-23(29)16-8-6-5-7-9-16/h5-9,14-15,18H,10-13H2,1-4H3,(H,26,30)(H,28,31)
• InChIKey: JPBMSSPNFKCKLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.280134
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7012393
• LogD (pH = 7.4): 2.7265987
• Log P: 2.7269382
• 摩尔折射率: 147.394 cm^3
• 极化性: 53.639168 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: 3.26
• LOG S: -7.04
• 极化表面积: 111.55 Å^2
• 可自由旋转的化学键: 9