3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]propanamide

• ChemBase编号: 468397
• 分子式: C23H25N3O3S
• 平均质量: 423.5279
• 单一同位素质量: 423.16166268
• SMILES: n1c(csc1CCNC(=O)CCC1(NC(=O)CC1)Cc1occc1)c1ccccc1
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccco1)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C23H25N3O3S/c27-20(8-11-23(12-9-21(28)26-23)15-18-7-4-14-29-18)24-13-10-22-25-19(16-30-22)17-5-2-1-3-6-17/h1-7,14,16H,8-13,15H2,(H,24,27)(H,26,28)
• InChIKey: ORNYGDISVPWHME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.575402
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.395481
• LogD (pH = 7.4): 2.3955166
• Log P: 2.3955173
• 摩尔折射率: 114.5561 cm^3
• 极化性: 45.610733 Å^3
• 极化表面积: 84.23 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: 2.37
• LOG S: -3.9
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 9