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

• ChemBase编号: 620455
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(nc(on1)CCCc1sccc1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)CCCc1cccs1)CCNC2
• InChI: InChI=1S/C18H20N4OS/c1-12-17(15-7-8-19-10-13(15)11-20-12)18-21-16(23-22-18)6-2-4-14-5-3-9-24-14/h3,5,9,11,19H,2,4,6-8,10H2,1H3
• InChIKey: WHLPUQRMQYPKBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{5-[3-(thiophen-2-yl)propyl]-1,2,4-oxadiazol-3-yl}-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 3-methyl-4-{5-[3-(thiophen-2-yl)propyl]-1,2,4-oxadiazol-3-yl}-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 6-methyl-5-{5-[3-(2-thienyl)propyl]-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3307993
• LogD (pH = 7.4): 1.8906916
• Log P: 3.4375455
• 摩尔折射率: 106.4859 cm^3
• 极化性: 36.435936 Å^3
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -2.78
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 5