N-cyclohexyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 777292
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(C(=O)N(Cc2cn(nc2)C)C2CCCCC2)cc(oc1)CN1CCOCC1
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)c1coc(c1)CN1CCOCC1)C1CCCCC1
• InChI: InChI=1S/C21H30N4O3/c1-23-13-17(12-22-23)14-25(19-5-3-2-4-6-19)21(26)18-11-20(28-16-18)15-24-7-9-27-10-8-24/h11-13,16,19H,2-10,14-15H2,1H3
• InChIKey: IARZJSPUYWSJQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-cyclohexyl-N-[(1-methylpyrazol-4-yl)methyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-cyclohexyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-(4-morpholinylmethyl)-3-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6762273
• LogD (pH = 7.4): 1.9998127
• Log P: 2.005985
• 摩尔折射率: 119.4681 cm^3
• 极化性: 41.065792 Å^3
• 极化表面积: 63.74 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: 0
• Log P: 0.98
• LOG S: -2.85
• 极化表面积: 63.74 Å^2
• 可自由旋转的化学键: 6