N-(cyclohex-1-en-1-ylmethyl)-2-[4-(5-hydroxypyrazine-2-carbonyl)morpholin-3-yl]acetamide

• ChemBase编号: 779537
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: N1(C(=O)c2ncc(nc2)O)C(CC(=O)NCC2=CCCCC2)COCC1
• Canonical SMILES: O=C(CC1COCCN1C(=O)c1cnc(cn1)O)NCC1=CCCCC1
• InChI: InChI=1S/C18H24N4O4/c23-16(20-9-13-4-2-1-3-5-13)8-14-12-26-7-6-22(14)18(25)15-10-21-17(24)11-19-15/h4,10-11,14H,1-3,5-9,12H2,(H,20,23)(H,21,24)
• InChIKey: RVWNKEVOWHSGML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-2-[4-(5-hydroxypyrazine-2-carbonyl)morpholin-3-yl]acetamide
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-2-[4-(5-hydroxypyrazine-2-carbonyl)morpholin-3-yl]acetamide
• 别名: N-(1-cyclohexen-1-ylmethyl)-2-{4-[(5-hydroxy-2-pyrazinyl)carbonyl]-3-morpholinyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.689257
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.2722618
• LogD (pH = 7.4): 0.2700969
• Log P: 0.27228954
• 摩尔折射率: 95.304 cm^3
• 极化性: 36.206738 Å^3
• 极化表面积: 104.65 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: 2
• Log P: -0.62
• LOG S: -2.61
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 5