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

• ChemBase编号: 620876
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)c1c(OCCC)cccc1
• Canonical SMILES: CCCOc1ccccc1C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C20H25N3O2/c1-3-10-25-19-7-5-4-6-17(19)20(24)23-13-18-14(2)22-12-15-11-21-9-8-16(15)18/h4-7,12,21H,3,8-11,13H2,1-2H3,(H,23,24)
• InChIKey: MGPLWJWTOMCPJS-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-propoxybenzamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-propoxybenzamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-propoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.068743
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0232136
• LogD (pH = 7.4): 0.5090289
• Log P: 2.0056295
• 摩尔折射率: 99.3737 cm^3
• 极化性: 37.899242 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.98
• LOG S: -2.07
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 6