N-{[7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-(morpholin-4-yl)cyclohexane-1-carboxamide

• ChemBase编号: 568228
• 分子式: C25H32N4O4
• 平均质量: 452.54598
• 单一同位素质量: 452.24235552
• SMILES: c12c(c3nnc(cc3)OC)cccc2CC(O1)CNC(=O)C1(N2CCOCC2)CCCCC1
• Canonical SMILES: COc1ccc(nn1)c1cccc2c1OC(C2)CNC(=O)C1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C25H32N4O4/c1-31-22-9-8-21(27-28-22)20-7-5-6-18-16-19(33-23(18)20)17-26-24(30)25(10-3-2-4-11-25)29-12-14-32-15-13-29/h5-9,19H,2-4,10-17H2,1H3,(H,26,30)
• InChIKey: WXVFCIWQHTVCJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-(morpholin-4-yl)cyclohexane-1-carboxamide
• IUPAC传统名: N-{[7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-(morpholin-4-yl)cyclohexane-1-carboxamide
• 别名: N-{[7-(6-methoxy-3-pyridazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-(4-morpholinyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.931479
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7686766
• LogD (pH = 7.4): 2.8445942
• Log P: 2.9099283
• 摩尔折射率: 125.6994 cm^3
• 极化性: 49.716633 Å^3
• 极化表面积: 85.81 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: 7
• 质子供体: 1
• Log P: 3.58
• LOG S: -3.62
• 极化表面积: 85.81 Å^2
• 可自由旋转的化学键: 5