N-{[1-(hydroxymethyl)cyclopentyl]methyl}-N-methylbut-3-enamide

• ChemBase编号: 503746
• 分子式: C12H21NO2
• 平均质量: 211.30064
• 单一同位素质量: 211.15722892
• SMILES: C(=O)(N(CC1(CO)CCCC1)C)CC=C
• Canonical SMILES: OCC1(CCCC1)CN(C(=O)CC=C)C
• InChI: InChI=1S/C12H21NO2/c1-3-6-11(15)13(2)9-12(10-14)7-4-5-8-12/h3,14H,1,4-10H2,2H3
• InChIKey: SYVDOVUJEHVXPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(hydroxymethyl)cyclopentyl]methyl}-N-methylbut-3-enamide
• IUPAC传统名: N-{[1-(hydroxymethyl)cyclopentyl]methyl}-N-methylbut-3-enamide
• 别名: N-{[1-(hydroxymethyl)cyclopentyl]methyl}-N-methylbut-3-enamide

理论计算性质

JChem

• Acid pKa: 15.070536
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0251244
• LogD (pH = 7.4): 1.0251247
• Log P: 1.0251247
• 摩尔折射率: 60.8481 cm^3
• 极化性: 23.688417 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 0.94
• LOG S: -1.54
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5