N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclohex-3-ene-1-carboxamide

• ChemBase编号: 751012
• 分子式: C23H25NO4S
• 平均质量: 411.5139
• 单一同位素质量: 411.15042929
• SMILES: S(=O)(=O)(c1ccc(c2c3OC(Cc3ccc2)CNC(=O)C2CC=CCC2)cc1)C
• Canonical SMILES: O=C(C1CCC=CC1)NCC1Cc2c(O1)c(ccc2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C23H25NO4S/c1-29(26,27)20-12-10-16(11-13-20)21-9-5-8-18-14-19(28-22(18)21)15-24-23(25)17-6-3-2-4-7-17/h2-3,5,8-13,17,19H,4,6-7,14-15H2,1H3,(H,24,25)
• InChIKey: AKHAUYHMGYXMRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclohex-3-ene-1-carboxamide
• IUPAC传统名: N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclohex-3-ene-1-carboxamide
• 别名: N-({7-[4-(methylsulfonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-3-cyclohexene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.252654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.176207
• LogD (pH = 7.4): 3.1762073
• Log P: 3.1762073
• 摩尔折射率: 114.3532 cm^3
• 极化性: 45.85344 Å^3
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -5.47
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 4