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

• ChemBase编号: 644839
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)C(c1c(Cl)cccc1)O
• Canonical SMILES: O=C(C(c1ccccc1Cl)O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H20ClN3O2/c1-11-15(13-6-7-20-8-12(13)9-21-11)10-22-18(24)17(23)14-4-2-3-5-16(14)19/h2-5,9,17,20,23H,6-8,10H2,1H3,(H,22,24)
• InChIKey: OCDNQQJXKQMBMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.104174
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.8758217
• LogD (pH = 7.4): -0.34358588
• Log P: 1.1530219
• 摩尔折射率: 93.8323 cm^3
• 极化性: 36.249985 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.1
• LOG S: -1.36
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 4