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

• ChemBase编号: 547518
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: c1(nc(on1)CCc1sccc1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)CCc1cccs1)CCNC2
• InChI: InChI=1S/C17H18N4OS/c1-11-16(14-6-7-18-9-12(14)10-19-11)17-20-15(22-21-17)5-4-13-3-2-8-23-13/h2-3,8,10,18H,4-7,9H2,1H3
• InChIKey: LTLDHZCBKUFCNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{5-[2-(thiophen-2-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-(thiophen-2-yl)ethyl]-1,2,4-oxadiazol-3-yl}-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 6-methyl-5-{5-[2-(2-thienyl)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: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.089432694
• LogD (pH = 7.4): 1.4704671
• Log P: 3.0173063
• 摩尔折射率: 101.8849 cm^3
• 极化性: 34.596706 Å^3
• 极化表面积: 63.84 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: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -2.22
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 4