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

• ChemBase编号: 331346
• 分子式: C28H34N2O4
• 平均质量: 462.58056
• 单一同位素质量: 462.25185758
• SMILES: C1(C(=O)NCC2Oc3c(cc(c4c(C(=O)C)cccc4)cc3)C2)(N2CCOCC2)CCCCC1
• Canonical SMILES: O=C(C1(CCCCC1)N1CCOCC1)NCC1Cc2c(O1)ccc(c2)c1ccccc1C(=O)C
• InChI: InChI=1S/C28H34N2O4/c1-20(31)24-7-3-4-8-25(24)21-9-10-26-22(17-21)18-23(34-26)19-29-27(32)28(11-5-2-6-12-28)30-13-15-33-16-14-30/h3-4,7-10,17,23H,2,5-6,11-16,18-19H2,1H3,(H,29,32)
• InChIKey: VGCRYBNXZVVBHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.055103
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7011318
• LogD (pH = 7.4): 3.7770479
• Log P: 3.8423815
• 摩尔折射率: 131.9911 cm^3
• 极化性: 52.71297 Å^3
• 极化表面积: 67.87 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: 5
• 质子供体: 1
• Log P: 4.92
• LOG S: -4.73
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6