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

• ChemBase编号: 584966
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)C(COc1c(C)cccc1)O
• Canonical SMILES: O=C(C(COc1ccccc1C)O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C20H25N3O3/c1-13-5-3-4-6-19(13)26-12-18(24)20(25)23-11-17-14(2)22-10-15-9-21-8-7-16(15)17/h3-6,10,18,21,24H,7-9,11-12H2,1-2H3,(H,23,25)
• InChIKey: JCIINSRMGLCGHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.372631
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.0468733
• LogD (pH = 7.4): -0.5146387
• Log P: 0.9819752
• 摩尔折射率: 100.0083 cm^3
• 极化性: 38.66224 Å^3
• 极化表面积: 83.48 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: 5
• 质子供体: 3
• Log P: 1.4
• LOG S: -1.69
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 6