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

• ChemBase编号: 694890
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c1(nc(on1)c1c(c(ccc1)C)C)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1cccc(c1C)C)CCNC2
• InChI: InChI=1S/C19H20N4O/c1-11-5-4-6-15(12(11)2)19-22-18(23-24-19)17-13(3)21-10-14-9-20-8-7-16(14)17/h4-6,10,20H,7-9H2,1-3H3
• InChIKey: KQGOTMJYWHSGSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(2,3-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 4-[5-(2,3-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 5-[5-(2,3-dimethylphenyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6164363
• LogD (pH = 7.4): 2.1766934
• Log P: 3.7228057
• 摩尔折射率: 116.2614 cm^3
• 极化性: 36.646976 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: 2.59
• LOG S: -2.74
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 2