6-methyl-5-{5-[(2,2,3,3-tetrafluoropropoxy)methyl]-1,2,4-oxadiazol-3-yl}-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 706047
• 分子式: C15H16F4N4O2
• 平均质量: 360.3067528
• 单一同位素质量: 360.12093865
• SMILES: c1(nc(on1)COCC(C(F)F)(F)F)c1c2c(cnc1C)CNCC2
• Canonical SMILES: FC(C(COCc1onc(n1)c1c(C)ncc2c1CCNC2)(F)F)F
• InChI: InChI=1S/C15H16F4N4O2/c1-8-12(10-2-3-20-4-9(10)5-21-8)13-22-11(25-23-13)6-24-7-15(18,19)14(16)17/h5,14,20H,2-4,6-7H2,1H3
• InChIKey: AMCZGGLTBSBMCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{5-[(2,2,3,3-tetrafluoropropoxy)methyl]-1,2,4-oxadiazol-3-yl}-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 3-methyl-4-{5-[(2,2,3,3-tetrafluoropropoxy)methyl]-1,2,4-oxadiazol-3-yl}-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 6-methyl-5-{5-[(2,2,3,3-tetrafluoropropoxy)methyl]-1,2,4-oxadiazol-3-yl}-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3896705
• LogD (pH = 7.4): 0.17083566
• Log P: 1.7164748
• 摩尔折射率: 91.1999 cm^3
• 极化性: 30.118034 Å^3
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.71
• LOG S: -1.43
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 5