6-[(3-chloro-4-hydroxyphenyl)methyl]-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-methylphenyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 412623
• 分子式: C27H27ClN4O3
• 平均质量: 490.98128
• 单一同位素质量: 490.17716842
• SMILES: n1(c(=O)c(cc2c1CCN(C2)Cc1cc(c(cc1)O)Cl)c1c(C)cccc1)Cc1nc(on1)CC
• Canonical SMILES: CCc1onc(n1)Cn1c2CCN(Cc2cc(c1=O)c1ccccc1C)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C27H27ClN4O3/c1-3-26-29-25(30-35-26)16-32-23-10-11-31(14-18-8-9-24(33)22(28)12-18)15-19(23)13-21(27(32)34)20-7-5-4-6-17(20)2/h4-9,12-13,33H,3,10-11,14-16H2,1-2H3
• InChIKey: AIGGJFSHTRBSEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-chloro-4-hydroxyphenyl)methyl]-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-methylphenyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 6-[(3-chloro-4-hydroxyphenyl)methyl]-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 6-(3-chloro-4-hydroxybenzyl)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-methylphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 7.9483004
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8518243
• LogD (pH = 7.4): 4.805048
• Log P: 4.78814
• 摩尔折射率: 139.391 cm^3
• 极化性: 51.76267 Å^3
• 极化表面积: 82.7 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: 6
• 质子供体: 1
• Log P: 4.03
• LOG S: -5.51
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 5