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

• ChemBase编号: 661557
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H23N3O2/c1-3-24-16-6-4-14(5-7-16)19(23)22-12-18-13(2)21-11-15-10-20-9-8-17(15)18/h4-7,11,20H,3,8-10,12H2,1-2H3,(H,22,23)
• InChIKey: ZJPLGENCTKZPIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.992036
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5457362
• LogD (pH = 7.4): -0.0134936115
• Log P: 1.4831071
• 摩尔折射率: 94.8497 cm^3
• 极化性: 36.05438 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.8
• LOG S: -1.81
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5