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

• ChemBase编号: 863775
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(nc(c2sc(cc2)C2OCCC2)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1ccc(s1)C1CCCO1)CCNC2
• InChI: InChI=1S/C19H20N4O2S/c1-11-17(13-6-7-20-9-12(13)10-21-11)18-22-19(25-23-18)16-5-4-15(26-16)14-3-2-8-24-14/h4-5,10,14,20H,2-3,6-9H2,1H3
• InChIKey: ZIHRCJZGDBQGEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{5-[5-(oxolan-2-yl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl}-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 3-methyl-4-{5-[5-(oxolan-2-yl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl}-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 6-methyl-5-{5-[5-(tetrahydro-2-furanyl)-2-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.32196507
• LogD (pH = 7.4): 1.2384484
• Log P: 2.7842507
• 摩尔折射率: 121.6313 cm^3
• 极化性: 39.117767 Å^3
• 极化表面积: 73.07 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: 6
• 质子供体: 1
• Log P: 1.77
• LOG S: -2.39
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 3