(2E)-N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-3-(3,4-dimethoxyphenyl)prop-2-enamide

• ChemBase编号: 752468
• 分子式: C26H31NO4
• 平均质量: 421.52864
• 单一同位素质量: 421.22530848
• SMILES: N(C(=O)/C=C/c1cc(c(cc1)OC)OC)(C1CC1)Cc1ccc(OCC2CCC2)cc1
• Canonical SMILES: COc1cc(/C=C/C(=O)N(C2CC2)Cc2ccc(cc2)OCC2CCC2)ccc1OC
• InChI: InChI=1S/C26H31NO4/c1-29-24-14-8-19(16-25(24)30-2)9-15-26(28)27(22-10-11-22)17-20-6-12-23(13-7-20)31-18-21-4-3-5-21/h6-9,12-16,21-22H,3-5,10-11,17-18H2,1-2H3/b15-9+
• InChIKey: IPXCAIYAZFKMIY-OQLLNIDSSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-3-(3,4-dimethoxyphenyl)prop-2-enamide
• IUPAC传统名: (2E)-N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-3-(3,4-dimethoxyphenyl)prop-2-enamide
• 别名: (2E)-N-[4-(cyclobutylmethoxy)benzyl]-N-cyclopropyl-3-(3,4-dimethoxyphenyl)acrylamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.718665
• LogD (pH = 7.4): 4.7186656
• Log P: 4.7186656
• 摩尔折射率: 122.4319 cm^3
• 极化性: 47.312366 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.93
• LOG S: -5.78
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 8