N-[2-(azepane-1-carbonyl)phenyl]-5-methylpyrazine-2-carboxamide

• ChemBase编号: 574337
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: C(=O)(c1c(NC(=O)c2ncc(nc2)C)cccc1)N1CCCCCC1
• Canonical SMILES: Cc1cnc(cn1)C(=O)Nc1ccccc1C(=O)N1CCCCCC1
• InChI: InChI=1S/C19H22N4O2/c1-14-12-21-17(13-20-14)18(24)22-16-9-5-4-8-15(16)19(25)23-10-6-2-3-7-11-23/h4-5,8-9,12-13H,2-3,6-7,10-11H2,1H3,(H,22,24)
• InChIKey: OWABFFKBJCPKOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepane-1-carbonyl)phenyl]-5-methylpyrazine-2-carboxamide
• IUPAC传统名: N-[2-(azepane-1-carbonyl)phenyl]-5-methylpyrazine-2-carboxamide
• 别名: N-[2-(azepan-1-ylcarbonyl)phenyl]-5-methylpyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.674797
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.389932
• LogD (pH = 7.4): 2.3899117
• Log P: 2.3899336
• 摩尔折射率: 97.112 cm^3
• 极化性: 36.07812 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.58
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3