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

• ChemBase编号: 752165
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)CCOCC
• Canonical SMILES: CCOCCC(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C15H23N3O2/c1-3-20-7-5-15(19)18-10-14-11(2)17-9-12-8-16-6-4-13(12)14/h9,16H,3-8,10H2,1-2H3,(H,18,19)
• InChIKey: CSGJANNXVZHFGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.452112
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1793554
• LogD (pH = 7.4): -1.6471181
• Log P: -0.15050492
• 摩尔折射率: 78.8688 cm^3
• 极化性: 30.381178 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: -0.56
• LOG S: -0.76
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 6