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

• ChemBase编号: 719447
• 分子式: C23H26FNO2
• 平均质量: 367.4564432
• 单一同位素质量: 367.1947573
• SMILES: N(C(=O)/C=C/c1cc(F)ccc1)(C1CC1)Cc1cc(OCC(C)C)ccc1
• Canonical SMILES: CC(COc1cccc(c1)CN(C(=O)/C=C/c1cccc(c1)F)C1CC1)C
• InChI: InChI=1S/C23H26FNO2/c1-17(2)16-27-22-8-4-6-19(14-22)15-25(21-10-11-21)23(26)12-9-18-5-3-7-20(24)13-18/h3-9,12-14,17,21H,10-11,15-16H2,1-2H3/b12-9+
• InChIKey: ZVZHYWLTEQMKNH-FMIVXFBMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.1958666
• LogD (pH = 7.4): 5.195867
• Log P: 5.195867
• 摩尔折射率: 106.9231 cm^3
• 极化性: 40.81134 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 5.34
• LOG S: -6.22
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7