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

• ChemBase编号: 677283
• 分子式: C19H18N8O
• 平均质量: 374.39922
• 单一同位素质量: 374.16035724
• SMILES: c1(nc(on1)c1ccc(c2nn(nn2)C)cc1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)c1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H18N8O/c1-11-16(15-7-8-20-9-14(15)10-21-11)18-22-19(28-25-18)13-5-3-12(4-6-13)17-23-26-27(2)24-17/h3-6,10,20H,7-9H2,1-2H3
• InChIKey: SRVSBMPUMDXMLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{5-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-1,2,4-oxadiazol-3-yl}-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 3-methyl-4-{5-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)phenyl]-1,2,4-oxadiazol-3-yl}-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 6-methyl-5-{5-[4-(2-methyl-2H-tetrazol-5-yl)phenyl]-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): -0.16322829
• LogD (pH = 7.4): 1.3970283
• Log P: 2.9431417
• 摩尔折射率: 148.7572 cm^3
• 极化性: 40.201675 Å^3
• 极化表面积: 107.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.18
• 极化表面积: 107.44 Å^2
• 可自由旋转的化学键: 3