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

• ChemBase编号: 722890
• 分子式: C22H20N4OS
• 平均质量: 388.4854
• 单一同位素质量: 388.13578228
• SMILES: c1(nc(c2c(c(sc2)C)c2ccccc2)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1scc(c1c1ccccc1)c1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C22H20N4OS/c1-13-19(17-8-9-23-10-16(17)11-24-13)21-25-22(27-26-21)18-12-28-14(2)20(18)15-6-4-3-5-7-15/h3-7,11-12,23H,8-10H2,1-2H3
• InChIKey: WVXWCFSPWGTJLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-[5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 3-methyl-4-[5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 6-methyl-5-[5-(5-methyl-4-phenyl-3-thienyl)-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): 1.6847222
• LogD (pH = 7.4): 3.2450218
• Log P: 4.7910504
• 摩尔折射率: 133.4773 cm^3
• 极化性: 44.515236 Å^3
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.11
• LOG S: -3.68
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 3