4-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol

• ChemBase编号: 626828
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(nc(on1)C1CC[C@H](CC1)O)c1c2c(cnc1C)CNCC2
• Canonical SMILES: O[C@@H]1CCC(CC1)c1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C17H22N4O2/c1-10-15(14-6-7-18-8-12(14)9-19-10)16-20-17(23-21-16)11-2-4-13(22)5-3-11/h9,11,13,18,22H,2-8H2,1H3/t11?,13-
• InChIKey: ZXPDWROLQKXACM-NZEXNKGESA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol
• IUPAC传统名: 4-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol
• 别名: cis-4-[3-(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: 2
• LogD (pH = 5.5): -1.5942913
• LogD (pH = 7.4): -0.03435791
• Log P: 1.512414
• 摩尔折射率: 98.3898 cm^3
• 极化性: 33.691505 Å^3
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.14
• LOG S: -0.61
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 2