(2E)-3-(4-methoxyphenyl)-N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)prop-2-enamide

• ChemBase编号: 314339
• 分子式: C27H30N2O3
• 平均质量: 430.5387
• 单一同位素质量: 430.22564283
• SMILES: N(C(=O)/C=C/c1ccc(cc1)OC)(Cc1ccc(OCC(C)C)cc1)Cc1ccncc1
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)N(Cc1ccc(cc1)OCC(C)C)Cc1ccncc1
• InChI: InChI=1S/C27H30N2O3/c1-21(2)20-32-26-11-6-23(7-12-26)18-29(19-24-14-16-28-17-15-24)27(30)13-8-22-4-9-25(31-3)10-5-22/h4-17,21H,18-20H2,1-3H3/b13-8+
• InChIKey: BZTBCBDOGACVIJ-MDWZMJQESA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(4-methoxyphenyl)-N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)prop-2-enamide
• IUPAC传统名: (2E)-3-(4-methoxyphenyl)-N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)prop-2-enamide
• 别名: (2E)-N-(4-isobutoxybenzyl)-3-(4-methoxyphenyl)-N-(4-pyridinylmethyl)acrylamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.8271327
• LogD (pH = 7.4): 4.9351106
• Log P: 4.9367304
• 摩尔折射率: 128.4144 cm^3
• 极化性: 49.43472 Å^3
• 极化表面积: 51.66 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: 4.83
• LOG S: -5.78
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8