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

• ChemBase编号: 626719
• 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)CCc1ccc(cc1)O
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCNC2)CCc1ccc(cc1)O
• InChI: InChI=1S/C19H23N3O2/c1-13-18(17-8-9-20-10-15(17)11-21-13)12-22-19(24)7-4-14-2-5-16(23)6-3-14/h2-3,5-6,11,20,23H,4,7-10,12H2,1H3,(H,22,24)
• InChIKey: KBWCYXMYEHPOGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.599601
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6208718
• LogD (pH = 7.4): -0.08804713
• Log P: 1.0453675
• 摩尔折射率: 94.2712 cm^3
• 极化性: 36.200916 Å^3
• 极化表面积: 74.25 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: 3
• Log P: 0.28
• LOG S: -1.24
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5