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

• ChemBase编号: 373856
• 分子式: C26H27FN2O2
• 平均质量: 418.5031832
• 单一同位素质量: 418.20565633
• SMILES: N(C(=O)/C=C/c1cc(F)ccc1)(Cc1ccc(OCC(C)C)cc1)Cc1ccncc1
• Canonical SMILES: CC(COc1ccc(cc1)CN(C(=O)/C=C/c1cccc(c1)F)Cc1ccncc1)C
• InChI: InChI=1S/C26H27FN2O2/c1-20(2)19-31-25-9-6-22(7-10-25)17-29(18-23-12-14-28-15-13-23)26(30)11-8-21-4-3-5-24(27)16-21/h3-16,20H,17-19H2,1-2H3/b11-8+
• InChIKey: HEAXAOBDGMKXJU-DHZHZOJOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.127506
• LogD (pH = 7.4): 5.235484
• Log P: 5.2371035
• 摩尔折射率: 122.1676 cm^3
• 极化性: 46.551254 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 5.05
• LOG S: -6.39
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8