2-methyl-4-[3-(5,6,7,8-tetrahydro-1,6-naphthyridine-6-carbonyl)phenyl]butan-2-ol

• ChemBase编号: 431025
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)Cc2c(CC1)nccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccn2)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C20H24N2O2/c1-20(2,24)10-8-15-5-3-6-16(13-15)19(23)22-12-9-18-17(14-22)7-4-11-21-18/h3-7,11,13,24H,8-10,12,14H2,1-2H3
• InChIKey: MULFQJYRBWUMRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[3-(5,6,7,8-tetrahydro-1,6-naphthyridine-6-carbonyl)phenyl]butan-2-ol
• IUPAC传统名: 4-[3-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)phenyl]-2-methylbutan-2-ol
• 别名: 4-[3-(7,8-dihydro-1,6-naphthyridin-6(5H)-ylcarbonyl)phenyl]-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4879558
• LogD (pH = 7.4): 2.510487
• Log P: 2.5107827
• 摩尔折射率: 95.3462 cm^3
• 极化性: 36.394264 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 1.19
• LOG S: -1.28
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4