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

• ChemBase编号: 756117
• 分子式: C25H29NO3
• 平均质量: 391.50266
• 单一同位素质量: 391.21474379
• SMILES: N(C(=O)/C=C/c1ccc(cc1)OC)(C1CC1)Cc1ccc(OCC2CCC2)cc1
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)N(C1CC1)Cc1ccc(cc1)OCC1CCC1
• InChI: InChI=1S/C25H29NO3/c1-28-23-12-5-19(6-13-23)9-16-25(27)26(22-10-11-22)17-20-7-14-24(15-8-20)29-18-21-3-2-4-21/h5-9,12-16,21-22H,2-4,10-11,17-18H2,1H3/b16-9+
• InChIKey: QXBXHVYESLEKMC-CXUHLZMHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.876336
• LogD (pH = 7.4): 4.876337
• Log P: 4.876337
• 摩尔折射率: 115.9687 cm^3
• 极化性: 44.80218 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 5.19
• LOG S: -5.89
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8