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

• ChemBase编号: 396753
• 分子式: C23H25N3O2S
• 平均质量: 407.5285
• 单一同位素质量: 407.16674806
• SMILES: N1C(Cc2cc3c(cc2)cccc3)(CCC(=O)NCCc2ncsc2)CCC1=O
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccc2c(c1)cccc2)NCCc1cscn1
• InChI: InChI=1S/C23H25N3O2S/c27-21(24-12-9-20-15-29-16-25-20)7-10-23(11-8-22(28)26-23)14-17-5-6-18-3-1-2-4-19(18)13-17/h1-6,13,15-16H,7-12,14H2,(H,24,27)(H,26,28)
• InChIKey: LJPOBAOJDHCJRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.05197
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5283897
• LogD (pH = 7.4): 2.528675
• Log P: 2.528679
• 摩尔折射率: 113.8916 cm^3
• 极化性: 45.297054 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.73
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 8