N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanamide

• ChemBase编号: 556475
• 分子式: C25H30N4O2S
• 平均质量: 450.5963
• 单一同位素质量: 450.20894722
• SMILES: c1(nc2c(n1C)cccc2)CCNC(=O)CCC1(NC(=O)CC1)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CC1(CCC(=O)NCCc2nc3c(n2C)cccc3)CCC(=O)N1
• InChI: InChI=1S/C25H30N4O2S/c1-29-21-6-4-3-5-20(21)27-22(29)13-16-26-23(30)11-14-25(15-12-24(31)28-25)17-18-7-9-19(32-2)10-8-18/h3-10H,11-17H2,1-2H3,(H,26,30)(H,28,31)
• InChIKey: GRCBVXPRCVVISC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanamide
• IUPAC传统名: N-[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]-3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanamide
• 别名: N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-3-{2-[4-(methylthio)benzyl]-5-oxo-2-pyrrolidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.185628
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.835023
• LogD (pH = 7.4): 3.007494
• Log P: 3.010255
• 摩尔折射率: 128.6483 cm^3
• 极化性: 50.992733 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.52
• LOG S: -4.6
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 8