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

• ChemBase编号: 523658
• 分子式: C22H25N3O2S
• 平均质量: 395.5178
• 单一同位素质量: 395.16674806
• SMILES: n1(c2c(cc(c1=O)Cc1c(OC)cccc1)CN(Cc1sc(nc1)C)CC2)C
• Canonical SMILES: COc1ccccc1Cc1cc2CN(CCc2n(c1=O)C)Cc1cnc(s1)C
• InChI: InChI=1S/C22H25N3O2S/c1-15-23-12-19(28-15)14-25-9-8-20-18(13-25)11-17(22(26)24(20)2)10-16-6-4-5-7-21(16)27-3/h4-7,11-12H,8-10,13-14H2,1-3H3
• InChIKey: CYXNYONRRIDJGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4232097
• LogD (pH = 7.4): 1.897817
• Log P: 2.1005962
• 摩尔折射率: 114.2545 cm^3
• 极化性: 43.023064 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.4
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4