3-[(cyclopent-3-en-1-yl)amino]-N-(2,4-dimethoxyphenyl)propanamide

• ChemBase编号: 346182
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: N(c1c(cc(cc1)OC)OC)C(=O)CCNC1CC=CC1
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CCNC1CC=CC1
• InChI: InChI=1S/C16H22N2O3/c1-20-13-7-8-14(15(11-13)21-2)18-16(19)9-10-17-12-5-3-4-6-12/h3-4,7-8,11-12,17H,5-6,9-10H2,1-2H3,(H,18,19)
• InChIKey: RPCJXMYSAMSATJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(cyclopent-3-en-1-yl)amino]-N-(2,4-dimethoxyphenyl)propanamide
• IUPAC传统名: 3-(cyclopent-3-en-1-ylamino)-N-(2,4-dimethoxyphenyl)propanamide
• 别名: 3-(cyclopent-3-en-1-ylamino)-N-(2,4-dimethoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.766535
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5648652
• LogD (pH = 7.4): -0.6402153
• Log P: 1.6338571
• 摩尔折射率: 84.2109 cm^3
• 极化性: 31.849133 Å^3
• 极化表面积: 59.59 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: 4
• 质子供体: 2
• Log P: 1.4
• LOG S: -2.51
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 7