1-{5-[5-(4-hydroxycyclohexyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl}butan-1-one

• ChemBase编号: 663229
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(nc(on1)C1CC[C@H](CC1)O)c1c2c(CN(C(=O)CCC)CC2)cnc1C
• Canonical SMILES: CCCC(=O)N1CCc2c(C1)cnc(c2c1noc(n1)C1CC[C@H](CC1)O)C
• InChI: InChI=1S/C21H28N4O3/c1-3-4-18(27)25-10-9-17-15(12-25)11-22-13(2)19(17)20-23-21(28-24-20)14-5-7-16(26)8-6-14/h11,14,16,26H,3-10,12H2,1-2H3/t14?,16-
• InChIKey: FOYRYRQDXPYNNH-WKHZBYLOSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[5-(4-hydroxycyclohexyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl}butan-1-one
• IUPAC传统名: 1-{5-[5-(4-hydroxycyclohexyl)-1,2,4-oxadiazol-3-yl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridin-2-yl}butan-1-one
• 别名: cis-4-[3-(7-butyryl-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]cyclohexanol

理论计算性质

JChem

• Acid pKa: 15.2596855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2791722
• LogD (pH = 7.4): 2.3023517
• Log P: 2.302656
• 摩尔折射率: 117.1836 cm^3
• 极化性: 40.828262 Å^3
• 极化表面积: 92.35 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: 6
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.52
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 4