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

• ChemBase编号: 359163
• 分子式: C22H25NO2S
• 平均质量: 367.5044
• 单一同位素质量: 367.16060005
• SMILES: N(C(=O)/C=C/c1sccc1)(C1CC1)Cc1ccc(OCC2CCC2)cc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc(cc1)OCC1CCC1)/C=C/c1cccs1
• InChI: InChI=1S/C22H25NO2S/c24-22(13-12-21-5-2-14-26-21)23(19-8-9-19)15-17-6-10-20(11-7-17)25-16-18-3-1-4-18/h2,5-7,10-14,18-19H,1,3-4,8-9,15-16H2/b13-12+
• InChIKey: YGPFHJZRRUFSMJ-OUKQBFOZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.946889
• LogD (pH = 7.4): 4.9468894
• Log P: 4.9468894
• 摩尔折射率: 106.3954 cm^3
• 极化性: 40.927788 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: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.92
• LOG S: -6.04
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 8