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

• ChemBase编号: 613775
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(nc(on1)[C@H](c1ccccc1)OC)c1c2c(cnc1C)CNCC2
• Canonical SMILES: CO[C@@H](c1ccccc1)c1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H20N4O2/c1-12-16(15-8-9-20-10-14(15)11-21-12)18-22-19(25-23-18)17(24-2)13-6-4-3-5-7-13/h3-7,11,17,20H,8-10H2,1-2H3/t17-/m0/s1
• InChIKey: YQMIDHDVKCLANN-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-[(S)-methoxy(phenyl)methyl]-1,2,4-oxadiazol-3-yl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 4-{5-[(S)-methoxy(phenyl)methyl]-1,2,4-oxadiazol-3-yl}-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 5-{5-[(S)-methoxy(phenyl)methyl]-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5552583
• LogD (pH = 7.4): 1.0052992
• Log P: 2.5508351
• 摩尔折射率: 106.3294 cm^3
• 极化性: 36.784874 Å^3
• 极化表面积: 73.07 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: 1
• Log P: 0.97
• LOG S: -1.47
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 4