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

• ChemBase编号: 342233
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(c(N2CCOCC2)cccc1)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(c1ccccc1N1CCOCC1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H26N4O2/c1-15-19(17-6-7-22-12-16(17)13-23-15)14-24-21(26)18-4-2-3-5-20(18)25-8-10-27-11-9-25/h2-5,13,22H,6-12,14H2,1H3,(H,24,26)
• InChIKey: VTWQWCNJPUEEEA-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)benzamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(morpholin-4-yl)benzamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(4-morpholinyl)benzamide

理论计算性质

Provided by Chembridge

• LOG S: -1.93
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 0.05

JChem

• 摩尔折射率: 107.141 cm^3
• 极化性: 40.16707 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
• Acid pKa: 15.173227
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8553295
• LogD (pH = 7.4): -0.3230869
• Log P: 1.1735138