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

• ChemBase编号: 863253
• 分子式: C20H19N5OS
• 平均质量: 377.46276
• 单一同位素质量: 377.13103125
• SMILES: c1(nc(on1)CCc1nc2c(s1)cccc2)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)CCc1nc3c(s1)cccc3)CCNC2
• InChI: InChI=1S/C20H19N5OS/c1-12-19(14-8-9-21-10-13(14)11-22-12)20-24-17(26-25-20)6-7-18-23-15-4-2-3-5-16(15)27-18/h2-5,11,21H,6-10H2,1H3
• InChIKey: UGBGYFPHYUGYCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 4-{5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl}-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 5-{5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl}-6-methyl-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): 0.028721966
• LogD (pH = 7.4): 1.5893842
• Log P: 3.1362245
• 摩尔折射率: 115.3371 cm^3
• 极化性: 41.23148 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: 2.23
• LOG S: -2.84
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 4