6-methyl-5-{5-[1-(oxolan-2-ylmethyl)-1H-1,2,3-triazol-4-yl]-1,2,4-oxadiazol-3-yl}-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 685950
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: c1(nc(c2nnn(c2)CC2OCCC2)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1nnn(c1)CC1CCCO1)CCNC2
• InChI: InChI=1S/C18H21N7O2/c1-11-16(14-4-5-19-7-12(14)8-20-11)17-21-18(27-23-17)15-10-25(24-22-15)9-13-3-2-6-26-13/h8,10,13,19H,2-7,9H2,1H3
• InChIKey: QMXDJHPMFMRBKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{5-[1-(oxolan-2-ylmethyl)-1H-1,2,3-triazol-4-yl]-1,2,4-oxadiazol-3-yl}-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 3-methyl-4-{5-[1-(oxolan-2-ylmethyl)-1,2,3-triazol-4-yl]-1,2,4-oxadiazol-3-yl}-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 6-methyl-5-{5-[1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazol-4-yl]-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: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.839615
• LogD (pH = 7.4): -0.27898684
• Log P: 1.2663909
• 摩尔折射率: 131.3221 cm^3
• 极化性: 38.177273 Å^3
• 极化表面积: 103.78 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: 8
• 质子供体: 1
• Log P: 0.12
• LOG S: -2.28
• 极化表面积: 103.78 Å^2
• 可自由旋转的化学键: 4