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

• ChemBase编号: 458625
• 分子式: C24H26FNO2
• 平均质量: 379.4671432
• 单一同位素质量: 379.1947573
• SMILES: N(C(=O)/C=C/c1cc(F)ccc1)(C1CC1)Cc1ccc(OCC2CCC2)cc1
• Canonical SMILES: Fc1cccc(c1)/C=C/C(=O)N(C1CC1)Cc1ccc(cc1)OCC1CCC1
• InChI: InChI=1S/C24H26FNO2/c25-21-6-2-3-18(15-21)9-14-24(27)26(22-10-11-22)16-19-7-12-23(13-8-19)28-17-20-4-1-5-20/h2-3,6-9,12-15,20,22H,1,4-5,10-11,16-17H2/b14-9+
• InChIKey: IVNRFNCGNOUCEM-NTEUORMPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.1767097
• LogD (pH = 7.4): 5.17671
• Log P: 5.17671
• 摩尔折射率: 109.7219 cm^3
• 极化性: 41.923965 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: 5.41
• LOG S: -6.5
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 8