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

• ChemBase编号: 545536
• 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)(Cc1cc(OCC2CC=CCC2)ccc1)Cc1ncccc1
• Canonical SMILES: O=C(N(Cc1ccccn1)Cc1cccc(c1)OCC1CCC=CC1)/C=C/c1cccs1
• InChI: InChI=1S/C27H28N2O2S/c30-27(15-14-26-13-7-17-32-26)29(20-24-11-4-5-16-28-24)19-23-10-6-12-25(18-23)31-21-22-8-2-1-3-9-22/h1-2,4-7,10-18,22H,3,8-9,19-21H2/b15-14+
• InChIKey: ISZYOFYFNNKWAG-CCEZHUSRSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-{[3-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-3-(thiophen-2-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-{[3-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-3-(thiophen-2-yl)prop-2-enamide
• 别名: (2E)-N-[3-(3-cyclohexen-1-ylmethoxy)benzyl]-N-(2-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): 5.579153
• LogD (pH = 7.4): 5.596586
• Log P: 5.596813
• 摩尔折射率: 131.4363 cm^3
• 极化性: 50.117107 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: -7.07
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 9