1-[(4-methoxyphenyl)methyl]-6-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-3-propyl-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 504524
• 分子式: C27H34N4O3S
• 平均质量: 494.64886
• 单一同位素质量: 494.23516197
• SMILES: n1(c2c(cc(c1=O)CCC)CN(Cc1sc(nc1)N1CCOCC1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: CCCc1cc2CN(CCc2n(c1=O)Cc1ccc(cc1)OC)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C27H34N4O3S/c1-3-4-21-15-22-18-29(19-24-16-28-27(35-24)30-11-13-34-14-12-30)10-9-25(22)31(26(21)32)17-20-5-7-23(33-2)8-6-20/h5-8,15-16H,3-4,9-14,17-19H2,1-2H3
• InChIKey: SHNGWRCJMSMJBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-6-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-3-propyl-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-6-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-3-propyl-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 1-(4-methoxybenzyl)-6-{[2-(4-morpholinyl)-1,3-thiazol-5-yl]methyl}-3-propyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.963546
• LogD (pH = 7.4): 3.4039862
• Log P: 3.5865626
• 摩尔折射率: 141.9088 cm^3
• 极化性: 53.412766 Å^3
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.8
• LOG S: -4.24
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5