N-{[4-hydroxy-1-(pyrazine-2-carbonyl)azepan-4-yl]methyl}morpholine-4-carboxamide

• ChemBase编号: 449978
• 分子式: C17H25N5O4
• 平均质量: 363.4115
• 单一同位素质量: 363.19065431
• SMILES: C(=O)(N1CCC(CNC(=O)N2CCOCC2)(O)CCC1)c1nccnc1
• Canonical SMILES: O=C(N1CCOCC1)NCC1(O)CCCN(CC1)C(=O)c1nccnc1
• InChI: InChI=1S/C17H25N5O4/c23-15(14-12-18-4-5-19-14)21-6-1-2-17(25,3-7-21)13-20-16(24)22-8-10-26-11-9-22/h4-5,12,25H,1-3,6-11,13H2,(H,20,24)
• InChIKey: NEMLSGFFEXAKLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-hydroxy-1-(pyrazine-2-carbonyl)azepan-4-yl]methyl}morpholine-4-carboxamide
• IUPAC传统名: N-{[4-hydroxy-1-(pyrazine-2-carbonyl)azepan-4-yl]methyl}morpholine-4-carboxamide
• 别名: N-{[4-hydroxy-1-(2-pyrazinylcarbonyl)-4-azepanyl]methyl}-4-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.12949
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1018968
• LogD (pH = 7.4): -2.1018965
• Log P: -2.1018963
• 摩尔折射率: 93.4407 cm^3
• 极化性: 35.79462 Å^3
• 极化表面积: 107.89 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: 6
• 质子供体: 2
• Log P: -2.15
• LOG S: -1.32
• 极化表面积: 107.89 Å^2
• 可自由旋转的化学键: 3