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

• ChemBase编号: 508760
• 分子式: C23H26N4O2S
• 平均质量: 422.54314
• 单一同位素质量: 422.17764709
• SMILES: c12c(n(c(=O)c(c1)c1ccccc1)C)CCN(C2)Cc1sc(nc1)N1CCOCC1
• Canonical SMILES: Cn1c2CCN(Cc2cc(c1=O)c1ccccc1)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C23H26N4O2S/c1-25-21-7-8-26(16-19-14-24-23(30-19)27-9-11-29-12-10-27)15-18(21)13-20(22(25)28)17-5-3-2-4-6-17/h2-6,13-14H,7-12,15-16H2,1H3
• InChIKey: GMXUCSDMDWBWCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-3-phenyl-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 1-methyl-6-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-3-phenyl-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 1-methyl-6-{[2-(4-morpholinyl)-1,3-thiazol-5-yl]methyl}-3-phenyl-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): 0.80393684
• LogD (pH = 7.4): 2.228903
• Log P: 2.4031608
• 摩尔折射率: 121.726 cm^3
• 极化性: 45.436848 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.25
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4