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

• ChemBase编号: 566300
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: c1(nc(on1)C1Cc2c(C1)cccc2)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)C1Cc3c(C1)cccc3)CCNC2
• InChI: InChI=1S/C20H20N4O/c1-12-18(17-6-7-21-10-16(17)11-22-12)19-23-20(25-24-19)15-8-13-4-2-3-5-14(13)9-15/h2-5,11,15,21H,6-10H2,1H3
• InChIKey: UEIFXFHSZWLERZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(2,3-dihydro-1H-inden-2-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 4-[5-(2,3-dihydro-1H-inden-2-yl)-1,2,4-oxadiazol-3-yl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 5-[5-(2,3-dihydro-1H-inden-2-yl)-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): 0.14530793
• LogD (pH = 7.4): 1.7052511
• Log P: 3.252004
• 摩尔折射率: 108.0535 cm^3
• 极化性: 36.979843 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: 2.03
• LOG S: -2.35
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 2