1-benzyl-6-[(2-hydroxy-6-methoxyphenyl)methyl]-3-(2-methoxyphenyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 671766
• 分子式: C30H30N2O4
• 平均质量: 482.5702
• 单一同位素质量: 482.22055745
• SMILES: n1(c(=O)c(cc2c1CCN(C2)Cc1c(O)cccc1OC)c1c(OC)cccc1)Cc1ccccc1
• Canonical SMILES: COc1ccccc1c1cc2CN(CCc2n(c1=O)Cc1ccccc1)Cc1c(O)cccc1OC
• InChI: InChI=1S/C30H30N2O4/c1-35-28-13-7-6-11-23(28)24-17-22-19-31(20-25-27(33)12-8-14-29(25)36-2)16-15-26(22)32(30(24)34)18-21-9-4-3-5-10-21/h3-14,17,33H,15-16,18-20H2,1-2H3
• InChIKey: AOSVZDQNJWEHDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-6-[(2-hydroxy-6-methoxyphenyl)methyl]-3-(2-methoxyphenyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 1-benzyl-6-[(2-hydroxy-6-methoxyphenyl)methyl]-3-(2-methoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 1-benzyl-6-(2-hydroxy-6-methoxybenzyl)-3-(2-methoxyphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 8.795443
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9477447
• LogD (pH = 7.4): 3.6179261
• Log P: 3.851334
• 摩尔折射率: 143.277 cm^3
• 极化性: 54.43916 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.47
• LOG S: -5.13
• 极化表面积: 63.93 Å^2
• 可自由旋转的化学键: 5