3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]propanamide

• ChemBase编号: 531500
• 分子式: C25H25N3O4S
• 平均质量: 463.5487
• 单一同位素质量: 463.1565773
• SMILES: c1(c(scn1)CNC(=O)CCC1(NC(=O)CC1)Cc1cc2c(OCO2)cc1)c1ccccc1
• Canonical SMILES: O=C(NCc1scnc1c1ccccc1)CCC1(CCC(=O)N1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H25N3O4S/c29-22(26-14-21-24(27-15-33-21)18-4-2-1-3-5-18)8-10-25(11-9-23(30)28-25)13-17-6-7-19-20(12-17)32-16-31-19/h1-7,12,15H,8-11,13-14,16H2,(H,26,29)(H,28,30)
• InChIKey: GKOYHXUOJGLHBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]propanamide
• IUPAC传统名: 3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]propanamide
• 别名: 3-[2-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2-pyrrolidinyl]-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]propanamide

理论计算性质

Provided by Chembridge

• 极化表面积: 89.55 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 2
• Log P: 2.32
• LOG S: -4.4

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.656791
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0094357
• LogD (pH = 7.4): 3.0094655
• Log P: 3.009466
• 摩尔折射率: 123.5794 cm^3
• 极化性: 49.371258 Å^3
• 极化表面积: 89.55 Å^2