N-[(3-chlorophenyl)methyl]-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

• ChemBase编号: 404372
• 分子式: C25H25ClN2O2
• 平均质量: 420.9312
• 单一同位素质量: 420.16045573
• SMILES: N1C(Cc2cc3c(cc2)cccc3)(CCC(=O)NCc2cc(Cl)ccc2)CCC1=O
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccc2c(c1)cccc2)NCc1cccc(c1)Cl
• InChI: InChI=1S/C25H25ClN2O2/c26-22-7-3-4-19(15-22)17-27-23(29)10-12-25(13-11-24(30)28-25)16-18-8-9-20-5-1-2-6-21(20)14-18/h1-9,14-15H,10-13,16-17H2,(H,27,29)(H,28,30)
• InChIKey: YRHQBWLFMVQEAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• 别名: N-(3-chlorobenzyl)-3-[2-(2-naphthylmethyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.020736
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.155446
• LogD (pH = 7.4): 4.155446
• Log P: 4.155446
• 摩尔折射率: 119.3108 cm^3
• 极化性: 47.554733 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 4.5
• LOG S: -4.57
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 7