N-[(5-methylpyrazin-2-yl)methyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 556610
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(C(=O)NCc2ncc(nc2)C)cc(oc1)CN1CCOCC1
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C16H20N4O3/c1-12-7-18-14(8-17-12)9-19-16(21)13-6-15(23-11-13)10-20-2-4-22-5-3-20/h6-8,11H,2-5,9-10H2,1H3,(H,19,21)
• InChIKey: SHVQGLDNEVBCQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-[(5-methyl-2-pyrazinyl)methyl]-5-(4-morpholinylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 13.731679
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.99826205
• LogD (pH = 7.4): -0.6735292
• Log P: -0.66732454
• 摩尔折射率: 84.4093 cm^3
• 极化性: 32.17524 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: -0.77
• LOG S: -2.16
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5