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

• ChemBase编号: 671600
• 分子式: C23H27N5O4S
• 平均质量: 469.55658
• 单一同位素质量: 469.17837537
• SMILES: n1c2c(c(NC(=O)C)cc(C(=O)NC(C(=O)OC)CCSC)c2)n(c1)CCc1ncccc1
• Canonical SMILES: CSCCC(C(=O)OC)NC(=O)c1cc(NC(=O)C)c2c(c1)ncn2CCc1ccccn1
• InChI: InChI=1S/C23H27N5O4S/c1-15(29)26-20-13-16(22(30)27-18(8-11-33-3)23(31)32-2)12-19-21(20)28(14-25-19)10-7-17-6-4-5-9-24-17/h4-6,9,12-14,18H,7-8,10-11H2,1-3H3,(H,26,29)(H,27,30)
• InChIKey: CTTCTBOFLMSWIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.4439335
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1388247
• LogD (pH = 7.4): 1.4591929
• Log P: 1.464562
• 摩尔折射率: 127.7725 cm^3
• 极化性: 49.471954 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: 1.78
• LOG S: -6.25
• 极化表面积: 115.21 Å^2
• 可自由旋转的化学键: 9