N-{1-[(4,8-dimethoxynaphthalen-1-yl)methyl]pyrrolidin-3-yl}acetamide

• ChemBase编号: 604712
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(c2c(c(cc1)OC)cccc2OC)CN1CC(NC(=O)C)CC1
• Canonical SMILES: COc1cccc2c1c(ccc2OC)CN1CCC(C1)NC(=O)C
• InChI: InChI=1S/C19H24N2O3/c1-13(22)20-15-9-10-21(12-15)11-14-7-8-17(23-2)16-5-4-6-18(24-3)19(14)16/h4-8,15H,9-12H2,1-3H3,(H,20,22)
• InChIKey: ABFQUBXIFARSRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4,8-dimethoxynaphthalen-1-yl)methyl]pyrrolidin-3-yl}acetamide
• IUPAC传统名: N-{1-[(4,8-dimethoxynaphthalen-1-yl)methyl]pyrrolidin-3-yl}acetamide
• 别名: N-{1-[(4,8-dimethoxy-1-naphthyl)methyl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.508393
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.074259
• LogD (pH = 7.4): 0.69986737
• Log P: 1.5588415
• 摩尔折射率: 93.9375 cm^3
• 极化性: 37.77437 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.05
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5