N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropylpent-4-enamide

• ChemBase编号: 399431
• 分子式: C20H27NO2
• 平均质量: 313.43388
• 单一同位素质量: 313.20417911
• SMILES: N(C1CC1)(C(=O)CCC=C)Cc1ccc(OCC2CCC2)cc1
• Canonical SMILES: C=CCCC(=O)N(C1CC1)Cc1ccc(cc1)OCC1CCC1
• InChI: InChI=1S/C20H27NO2/c1-2-3-7-20(22)21(18-10-11-18)14-16-8-12-19(13-9-16)23-15-17-5-4-6-17/h2,8-9,12-13,17-18H,1,3-7,10-11,14-15H2
• InChIKey: ZMEGCGSVDPZYBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropylpent-4-enamide
• IUPAC传统名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropylpent-4-enamide
• 别名: N-[4-(cyclobutylmethoxy)benzyl]-N-cyclopropyl-4-pentenamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.960261
• LogD (pH = 7.4): 3.9602613
• Log P: 3.9602613
• 摩尔折射率: 92.9623 cm^3
• 极化性: 36.299854 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.87
• LOG S: -4.23
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 9