methyl 2-{[5-acetamido-2-ethyl-1-(pyridin-3-ylmethyl)-1H-1,3-benzodiazol-7-yl]formamido}-4-(methylsulfanyl)butanoate

• ChemBase编号: 607729
• 分子式: C24H29N5O4S
• 平均质量: 483.58316
• 单一同位素质量: 483.19402543
• SMILES: n1(c2c(C(=O)NC(C(=O)OC)CCSC)cc(cc2nc1CC)NC(=O)C)Cc1cnccc1
• Canonical SMILES: CSCCC(C(=O)OC)NC(=O)c1cc(NC(=O)C)cc2c1n(Cc1cccnc1)c(n2)CC
• InChI: InChI=1S/C24H29N5O4S/c1-5-21-27-20-12-17(26-15(2)30)11-18(22(20)29(21)14-16-7-6-9-25-13-16)23(31)28-19(8-10-34-4)24(32)33-3/h6-7,9,11-13,19H,5,8,10,14H2,1-4H3,(H,26,30)(H,28,31)
• InChIKey: BIXHYTZJIDNQIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[5-acetamido-2-ethyl-1-(pyridin-3-ylmethyl)-1H-1,3-benzodiazol-7-yl]formamido}-4-(methylsulfanyl)butanoate
• IUPAC传统名: methyl 2-{[6-acetamido-2-ethyl-3-(pyridin-3-ylmethyl)-1,3-benzodiazol-4-yl]formamido}-4-(methylsulfanyl)butanoate
• 别名: methyl N-{[5-(acetylamino)-2-ethyl-1-(3-pyridinylmethyl)-1H-benzimidazol-7-yl]carbonyl}methioninate

理论计算性质

JChem

• Acid pKa: 13.5574665
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6273081
• LogD (pH = 7.4): 1.9642116
• Log P: 1.969678
• 摩尔折射率: 132.6629 cm^3
• 极化性: 51.307182 Å^3
• 极化表面积: 115.21 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: 7
• 质子供体: 2
• Log P: 2.25
• LOG S: -6.29
• 极化表面积: 115.21 Å^2
• 可自由旋转的化学键: 8