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

• ChemBase编号: 575899
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: c1(nc(on1)C1Cc2c(CC1)cccc2)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)C1CCc3c(C1)cccc3)CCNC2
• InChI: InChI=1S/C21H22N4O/c1-13-19(18-8-9-22-11-17(18)12-23-13)20-24-21(26-25-20)16-7-6-14-4-2-3-5-15(14)10-16/h2-5,12,16,22H,6-11H2,1H3
• InChIKey: LUVBLYOURACQOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-[5-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 3-methyl-4-[5-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 6-methyl-5-[5-(1,2,3,4-tetrahydro-2-naphthalenyl)-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): 0.56554294
• LogD (pH = 7.4): 2.1254818
• Log P: 3.6722429
• 摩尔折射率: 112.6545 cm^3
• 极化性: 38.824276 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: -2.93
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 2