1-(4-chlorophenyl)-N-{[5-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopropane-1-carboxamide

• ChemBase编号: 426388
• 分子式: C26H24ClNO4S
• 平均质量: 481.99106
• 单一同位素质量: 481.11145693
• SMILES: C1(CC1)(C(=O)NCC1Oc2c(cc(c3ccc(S(=O)(=O)C)cc3)cc2)C1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1Cc2c(O1)ccc(c2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C26H24ClNO4S/c1-33(30,31)23-9-2-17(3-10-23)18-4-11-24-19(14-18)15-22(32-24)16-28-25(29)26(12-13-26)20-5-7-21(27)8-6-20/h2-11,14,22H,12-13,15-16H2,1H3,(H,28,29)
• InChIKey: FMIBXHDTGIHHPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-{[5-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-{[5-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-({5-[4-(methylsulfonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.588738
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.498286
• LogD (pH = 7.4): 4.498286
• Log P: 4.498286
• 摩尔折射率: 128.8344 cm^3
• 极化性: 52.013752 Å^3
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.28
• LOG S: -6.96
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 5