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

• ChemBase编号: 558195
• 分子式: C28H35NO4
• 平均质量: 449.5818
• 单一同位素质量: 449.25660861
• SMILES: N(C(=O)/C=C/c1ccc(cc1)OC)(C1CC1)Cc1cc(OC2CCCCCC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCCCCC1)CN(C(=O)/C=C/c1ccc(cc1)OC)C1CC1
• InChI: InChI=1S/C28H35NO4/c1-31-24-15-9-21(10-16-24)12-18-28(30)29(23-13-14-23)20-22-11-17-26(32-2)27(19-22)33-25-7-5-3-4-6-8-25/h9-12,15-19,23,25H,3-8,13-14,20H2,1-2H3/b18-12+
• InChIKey: VGSWFMVMKDXVTK-LDADJPATSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.737358
• LogD (pH = 7.4): 5.737359
• Log P: 5.737359
• 摩尔折射率: 131.5041 cm^3
• 极化性: 50.998093 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.99
• LOG S: -5.66
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 7