3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[3-(propan-2-yloxy)propyl]propanamide

• ChemBase编号: 409496
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: N1C(Cc2c3c(ccc2)cccc3)(CCC(=O)NCCCOC(C)C)CCC1=O
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1cccc2c1cccc2)NCCCOC(C)C
• InChI: InChI=1S/C24H32N2O3/c1-18(2)29-16-6-15-25-22(27)11-13-24(14-12-23(28)26-24)17-20-9-5-8-19-7-3-4-10-21(19)20/h3-5,7-10,18H,6,11-17H2,1-2H3,(H,25,27)(H,26,28)
• InChIKey: IAASVZCSMUGKAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[3-(propan-2-yloxy)propyl]propanamide
• IUPAC传统名: N-(3-isopropoxypropyl)-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• 别名: N-(3-isopropoxypropyl)-3-[2-(1-naphthylmethyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.431209
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6132953
• LogD (pH = 7.4): 2.6132956
• Log P: 2.6132956
• 摩尔折射率: 114.9697 cm^3
• 极化性: 46.00484 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.22
• LOG S: -3.53
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 9