(2E)-N-{[4-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)-3-(thiophen-2-yl)prop-2-enamide

• ChemBase编号: 404890
• 分子式: C27H28N2O2S
• 平均质量: 444.58842
• 单一同位素质量: 444.18714915
• SMILES: N(C(=O)/C=C/c1sccc1)(Cc1ccc(OCC2CC=CCC2)cc1)Cc1ccncc1
• Canonical SMILES: O=C(N(Cc1ccncc1)Cc1ccc(cc1)OCC1CCC=CC1)/C=C/c1cccs1
• InChI: InChI=1S/C27H28N2O2S/c30-27(13-12-26-7-4-18-32-26)29(20-23-14-16-28-17-15-23)19-22-8-10-25(11-9-22)31-21-24-5-2-1-3-6-24/h1-2,4,7-18,24H,3,5-6,19-21H2/b13-12+
• InChIKey: MONMWSRRAQKSOV-OUKQBFOZSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-{[4-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)-3-(thiophen-2-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-{[4-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)-3-(thiophen-2-yl)prop-2-enamide
• 别名: (2E)-N-[4-(3-cyclohexen-1-ylmethoxy)benzyl]-N-(4-pyridinylmethyl)-3-(2-thienyl)acrylamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.4057436
• LogD (pH = 7.4): 5.513722
• Log P: 5.5153413
• 摩尔折射率: 131.9585 cm^3
• 极化性: 50.115948 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: 5.27
• LOG S: -6.8
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 9