N-{[4-hydroxy-1-(5-methylpyrazine-2-carbonyl)azepan-4-yl]methyl}furan-2-carboxamide

• ChemBase编号: 776943
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: C(=O)(c1ncc(nc1)C)N1CCC(CNC(=O)c2occc2)(O)CCC1
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1CCCC(CC1)(O)CNC(=O)c1ccco1
• InChI: InChI=1S/C18H22N4O4/c1-13-10-20-14(11-19-13)17(24)22-7-3-5-18(25,6-8-22)12-21-16(23)15-4-2-9-26-15/h2,4,9-11,25H,3,5-8,12H2,1H3,(H,21,23)
• InChIKey: AVMUUSBRCAZZFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-hydroxy-1-(5-methylpyrazine-2-carbonyl)azepan-4-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N-{[4-hydroxy-1-(5-methylpyrazine-2-carbonyl)azepan-4-yl]methyl}furan-2-carboxamide
• 别名: N-({4-hydroxy-1-[(5-methyl-2-pyrazinyl)carbonyl]-4-azepanyl}methyl)-2-furamide

理论计算性质

Provided by Chembridge

• 极化表面积: 108.56 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 2
• Log P: -0.83
• LOG S: -2.41

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.835456
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.95141274
• LogD (pH = 7.4): -0.9514114
• Log P: -0.95141125
• 摩尔折射率: 93.549 cm^3
• 极化性: 35.324333 Å^3
• 极化表面积: 108.56 Å^2