N-(4-{[cyclopentyl(prop-2-en-1-yl)carbamoyl]methyl}phenyl)butanamide

• ChemBase编号: 774953
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: C(=O)(N(C1CCCC1)CC=C)Cc1ccc(NC(=O)CCC)cc1
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)N(C1CCCC1)CC=C
• InChI: InChI=1S/C20H28N2O2/c1-3-7-19(23)21-17-12-10-16(11-13-17)15-20(24)22(14-4-2)18-8-5-6-9-18/h4,10-13,18H,2-3,5-9,14-15H2,1H3,(H,21,23)
• InChIKey: YPGOKAFOUXSKPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[cyclopentyl(prop-2-en-1-yl)carbamoyl]methyl}phenyl)butanamide
• IUPAC传统名: N-(4-{[cyclopentyl(prop-2-en-1-yl)carbamoyl]methyl}phenyl)butanamide
• 别名: N-(4-{2-[allyl(cyclopentyl)amino]-2-oxoethyl}phenyl)butanamide

理论计算性质

JChem

• Acid pKa: 14.1877165
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.72017
• LogD (pH = 7.4): 3.72017
• Log P: 3.7201703
• 摩尔折射率: 98.648 cm^3
• 极化性: 37.543915 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.4
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8