N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(morpholin-4-yl)acetamide

• ChemBase编号: 666450
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)CN1CCOCC1
• Canonical SMILES: O=C(CN1CCOCC1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C16H24N4O2/c1-12-15(14-2-3-17-8-13(14)9-18-12)10-19-16(21)11-20-4-6-22-7-5-20/h9,17H,2-8,10-11H2,1H3,(H,19,21)
• InChIKey: XGHGGEWEICUUAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(morpholin-4-yl)acetamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(morpholin-4-yl)acetamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(4-morpholinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.193119
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.189251
• LogD (pH = 7.4): -2.398351
• Log P: -0.897206
• 摩尔折射率: 85.4709 cm^3
• 极化性: 33.023838 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.11
• LOG S: -0.48
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 4