N-{[4-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 756933
• 分子式: C25H26N2O2S
• 平均质量: 418.55114
• 单一同位素质量: 418.17149908
• SMILES: N(C(=O)c1sccc1)(Cc1ccc(OCC2CC=CCC2)cc1)Cc1ccncc1
• Canonical SMILES: O=C(c1cccs1)N(Cc1ccncc1)Cc1ccc(cc1)OCC1CCC=CC1
• InChI: InChI=1S/C25H26N2O2S/c28-25(24-7-4-16-30-24)27(18-21-12-14-26-15-13-21)17-20-8-10-23(11-9-20)29-19-22-5-2-1-3-6-22/h1-2,4,7-16,22H,3,5-6,17-19H2
• InChIKey: PJUZUOWWCRZTBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: N-{[4-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
• 别名: N-[4-(3-cyclohexen-1-ylmethoxy)benzyl]-N-(4-pyridinylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.9004865
• LogD (pH = 7.4): 5.0084643
• Log P: 5.0100837
• 摩尔折射率: 122.2128 cm^3
• 极化性: 46.39072 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 4.3
• LOG S: -5.94
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8