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

• ChemBase编号: 369687
• 分子式: C27H34N2O5S
• 平均质量: 498.63426
• 单一同位素质量: 498.2188432
• SMILES: S(=O)(=O)(c1ccc(c2cc3c(OC(C3)CNC(=O)C3(N4CCOCC4)CCCCC3)cc2)cc1)C
• Canonical SMILES: O=C(C1(CCCCC1)N1CCOCC1)NCC1Cc2c(O1)ccc(c2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C27H34N2O5S/c1-35(31,32)24-8-5-20(6-9-24)21-7-10-25-22(17-21)18-23(34-25)19-28-26(30)27(11-3-2-4-12-27)29-13-15-33-16-14-29/h5-10,17,23H,2-4,11-16,18-19H2,1H3,(H,28,30)
• InChIKey: OBVZGZQYLMDIJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.174334
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9837929
• LogD (pH = 7.4): 3.0597088
• Log P: 3.1250424
• 摩尔折射率: 135.5919 cm^3
• 极化性: 54.943356 Å^3
• 极化表面积: 84.94 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: 6
• 质子供体: 1
• Log P: 3.86
• LOG S: -4.31
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5