N-{[5-fluoro-7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-(morpholin-4-yl)cyclohexane-1-carboxamide

• ChemBase编号: 554392
• 分子式: C25H30FN3O3
• 平均质量: 439.5224032
• 单一同位素质量: 439.22712006
• SMILES: c12c(cc(cc1c1cnccc1)F)CC(O2)CNC(=O)C1(N2CCOCC2)CCCCC1
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1cccnc1)CNC(=O)C1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C25H30FN3O3/c26-20-13-19-14-21(32-23(19)22(15-20)18-5-4-8-27-16-18)17-28-24(30)25(6-2-1-3-7-25)29-9-11-31-12-10-29/h4-5,8,13,15-16,21H,1-3,6-7,9-12,14,17H2,(H,28,30)
• InChIKey: ARBGMGRSMXZTQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-fluoro-7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-(morpholin-4-yl)cyclohexane-1-carboxamide
• IUPAC传统名: N-{[5-fluoro-7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-(morpholin-4-yl)cyclohexane-1-carboxamide
• 别名: N-{[5-fluoro-7-(3-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-(4-morpholinyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.612929
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0270202
• LogD (pH = 7.4): 3.1438751
• Log P: 3.2097635
• 摩尔折射率: 119.6478 cm^3
• 极化性: 47.727314 Å^3
• 极化表面积: 63.69 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: 5
• 质子供体: 1
• Log P: 4.25
• LOG S: -4.38
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5