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

• ChemBase编号: 780566
• 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)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CC(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C20H25N3O2/c1-3-25-17-6-4-15(5-7-17)10-20(24)23-13-19-14(2)22-12-16-11-21-9-8-18(16)19/h4-7,12,21H,3,8-11,13H2,1-2H3,(H,23,24)
• InChIKey: ZKSFNTPQRIDLEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.302567
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.565578
• LogD (pH = 7.4): -0.03334055
• Log P: 1.4632725
• 摩尔折射率: 98.9011 cm^3
• 极化性: 38.11435 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: 0.96
• LOG S: -1.2
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 6