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

• ChemBase编号: 773547
• 分子式: C18H18ClN5O2
• 平均质量: 371.82082
• 单一同位素质量: 371.11490252
• SMILES: c1(nc(on1)COC)c1c2c(CN(c3ncccc3Cl)CC2)cnc1C
• Canonical SMILES: COCc1onc(n1)c1c(C)ncc2c1CCN(C2)c1ncccc1Cl
• InChI: InChI=1S/C18H18ClN5O2/c1-11-16(17-22-15(10-25-2)26-23-17)13-5-7-24(9-12(13)8-21-11)18-14(19)4-3-6-20-18/h3-4,6,8H,5,7,9-10H2,1-2H3
• InChIKey: RFYFZOBXESVUKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloropyridin-2-yl)-5-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 2-(3-chloropyridin-2-yl)-5-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]-6-methyl-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 2-(3-chloro-2-pyridinyl)-5-[5-(methoxymethyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8169768
• LogD (pH = 7.4): 3.0084844
• Log P: 3.0112987
• 摩尔折射率: 110.7261 cm^3
• 极化性: 37.435 Å^3
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.82
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 4