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

• ChemBase编号: 372468
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: c1(nc(c2scc3c2CCCC3)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1scc3c1CCCC3)CCNC2
• InChI: InChI=1S/C19H20N4OS/c1-11-16(14-6-7-20-8-13(14)9-21-11)18-22-19(24-23-18)17-15-5-3-2-4-12(15)10-25-17/h9-10,20H,2-8H2,1H3
• InChIKey: KAABSVZQXNAHDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-[5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 3-methyl-4-[5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 6-methyl-5-[5-(4,5,6,7-tetrahydro-2-benzothien-1-yl)-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): 0.62626886
• LogD (pH = 7.4): 2.1866865
• Log P: 3.7324805
• 摩尔折射率: 120.5511 cm^3
• 极化性: 38.24976 Å^3
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.4
• LOG S: -3.67
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 2