N-{[3-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-5-methyl-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 847988
• 分子式: C26H28N2O2S
• 平均质量: 432.57772
• 单一同位素质量: 432.18714915
• SMILES: c1(C(=O)N(Cc2cc(OCC3CC=CCC3)ccc2)Cc2ncccc2)sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)C(=O)N(Cc1ccccn1)Cc1cccc(c1)OCC1CCC=CC1
• InChI: InChI=1S/C26H28N2O2S/c1-20-13-14-25(31-20)26(29)28(18-23-11-5-6-15-27-23)17-22-10-7-12-24(16-22)30-19-21-8-3-2-4-9-21/h2-3,5-7,10-16,21H,4,8-9,17-19H2,1H3
• InChIKey: BFKBHYJJGPGOAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-5-methyl-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: N-{[3-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-5-methyl-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
• 别名: N-[3-(3-cyclohexen-1-ylmethoxy)benzyl]-5-methyl-N-(2-pyridinylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.7197576
• LogD (pH = 7.4): 5.7371893
• Log P: 5.7374163
• 摩尔折射率: 126.7469 cm^3
• 极化性: 48.153687 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: 4.8
• LOG S: -6.8
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8