1-[(4-methoxyphenyl)methyl]-3-(pyridin-4-yl)-6-(quinolin-4-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 377023
• 分子式: C31H28N4O2
• 平均质量: 488.57962
• 单一同位素质量: 488.22122616
• SMILES: n1(c(=O)c(cc2c1CCN(C2)Cc1c2c(ncc1)cccc2)c1ccncc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1c2CCN(Cc2cc(c1=O)c1ccncc1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C31H28N4O2/c1-37-26-8-6-22(7-9-26)19-35-30-13-17-34(20-24-12-16-33-29-5-3-2-4-27(24)29)21-25(30)18-28(31(35)36)23-10-14-32-15-11-23/h2-12,14-16,18H,13,17,19-21H2,1H3
• InChIKey: KPDRKTPVJBDVCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-3-(pyridin-4-yl)-6-(quinolin-4-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-3-(pyridin-4-yl)-6-(quinolin-4-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 1-(4-methoxybenzyl)-3-(4-pyridinyl)-6-(4-quinolinylmethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1177284
• LogD (pH = 7.4): 2.8874972
• Log P: 3.5449193
• 摩尔折射率: 146.5973 cm^3
• 极化性: 57.082405 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 4.08
• LOG S: -4.73
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5