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

• ChemBase编号: 640044
• 分子式: C20H17N5O
• 平均质量: 343.38188
• 单一同位素质量: 343.14331019
• SMILES: c1(nc(on1)c1nc2c(cc1)cccc2)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1ccc3c(n1)cccc3)CCNC2
• InChI: InChI=1S/C20H17N5O/c1-12-18(15-8-9-21-10-14(15)11-22-12)19-24-20(26-25-19)17-7-6-13-4-2-3-5-16(13)23-17/h2-7,11,21H,8-10H2,1H3
• InChIKey: HTLYNXSXDJXJDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-[5-(quinolin-2-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 3-methyl-4-[5-(quinolin-2-yl)-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 6-methyl-5-[5-(2-quinolinyl)-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): 0.15841123
• LogD (pH = 7.4): 1.7189318
• Log P: 3.264521
• 摩尔折射率: 119.7283 cm^3
• 极化性: 39.775936 Å^3
• 极化表面积: 76.73 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: 6
• 质子供体: 1
• Log P: 2.11
• LOG S: -2.5
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 2