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

• ChemBase编号: 431281
• 分子式: C24H27N3O2S
• 平均质量: 421.55508
• 单一同位素质量: 421.18239812
• SMILES: n1c(scc1C)C(NC(=O)CCC1(NC(=O)CC1)Cc1cc2c(cc1)cccc2)C
• Canonical SMILES: O=C(NC(c1scc(n1)C)C)CCC1(CCC(=O)N1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C24H27N3O2S/c1-16-15-30-23(25-16)17(2)26-21(28)9-11-24(12-10-22(29)27-24)14-18-7-8-19-5-3-4-6-20(19)13-18/h3-8,13,15,17H,9-12,14H2,1-2H3,(H,26,28)(H,27,29)
• InChIKey: JDAGVDYSBAPBEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.248604
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9833672
• LogD (pH = 7.4): 2.9834929
• Log P: 2.983495
• 摩尔折射率: 118.1268 cm^3
• 极化性: 47.056843 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.25
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 7