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

• ChemBase编号: 742894
• 分子式: C22H25NO2S
• 平均质量: 367.5044
• 单一同位素质量: 367.16060005
• SMILES: C(=O)(N(C1CC1)Cc1ccc(OCC2CC=CCC2)cc1)c1sccc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc(cc1)OCC1CCC=CC1)c1cccs1
• InChI: InChI=1S/C22H25NO2S/c24-22(21-7-4-14-26-21)23(19-10-11-19)15-17-8-12-20(13-9-17)25-16-18-5-2-1-3-6-18/h1-2,4,7-9,12-14,18-19H,3,5-6,10-11,15-16H2
• InChIKey: KGLIVSUEQDFPCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.9688478
• LogD (pH = 7.4): 4.9688478
• Log P: 4.9688478
• 摩尔折射率: 106.9683 cm^3
• 极化性: 40.651356 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 5.01
• LOG S: -5.98
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7