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

• ChemBase编号: 537443
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: c12c(c3ncc(cc3)C)cccc2CC(O1)CNC(=O)C1(N2CCOCC2)CCCCC1
• Canonical SMILES: Cc1ccc(nc1)c1cccc2c1OC(C2)CNC(=O)C1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C26H33N3O3/c1-19-8-9-23(27-17-19)22-7-5-6-20-16-21(32-24(20)22)18-28-25(30)26(10-3-2-4-11-26)29-12-14-31-15-13-29/h5-9,17,21H,2-4,10-16,18H2,1H3,(H,28,30)
• InChIKey: JNGYCYKAZBTEIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.188323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.809582
• LogD (pH = 7.4): 3.9008007
• Log P: 3.9663334
• 摩尔折射率: 124.1006 cm^3
• 极化性: 49.85104 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: 4.73
• LOG S: -4.56
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5