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

• ChemBase编号: 731583
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c1(nc(on1)CCc1c(ncs1)C)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)CCc1scnc1C)CCNC2
• InChI: InChI=1S/C17H19N5OS/c1-10-14(24-9-20-10)3-4-15-21-17(22-23-15)16-11(2)19-8-12-7-18-6-5-13(12)16/h8-9,18H,3-7H2,1-2H3
• InChIKey: QTBZUJXONZACBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,2,4-oxadiazol-3-yl}-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 3-methyl-4-{5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,2,4-oxadiazol-3-yl}-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 6-methyl-5-{5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-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): -1.0735805
• LogD (pH = 7.4): 0.48798582
• Log P: 2.0348458
• 摩尔折射率: 104.579 cm^3
• 极化性: 35.491447 Å^3
• 极化表面积: 76.73 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: 1.08
• LOG S: -1.6
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 4