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

• ChemBase编号: 596662
• 分子式: C26H28N2O2S
• 平均质量: 432.57772
• 单一同位素质量: 432.18714915
• SMILES: C(=O)(c1c(ccs1)C)N(Cc1ccc(OCC2CC=CCC2)cc1)Cc1ccncc1
• Canonical SMILES: Cc1ccsc1C(=O)N(Cc1ccncc1)Cc1ccc(cc1)OCC1CCC=CC1
• InChI: InChI=1S/C26H28N2O2S/c1-20-13-16-31-25(20)26(29)28(18-22-11-14-27-15-12-22)17-21-7-9-24(10-8-21)30-19-23-5-3-2-4-6-23/h2-3,7-16,23H,4-6,17-19H2,1H3
• InChIKey: XBMMOUGIWNLGIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 48.148758 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.413908
• LogD (pH = 7.4): 5.521886
• Log P: 5.523505
• 摩尔折射率: 127.254 cm^3

Provided by Chembridge

• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 0
• Log P: 4.8
• LOG S: -7.06