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

• ChemBase编号: 571681
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(nc(on1)Cc1c(cc(cc1)OC)OC)c1c2c(cnc1C)CNCC2
• Canonical SMILES: COc1cc(OC)ccc1Cc1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C20H22N4O3/c1-12-19(16-6-7-21-10-14(16)11-22-12)20-23-18(27-24-20)8-13-4-5-15(25-2)9-17(13)26-3/h4-5,9,11,21H,6-8,10H2,1-3H3
• InChIKey: STWMBPCMRVSTNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-[(2,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 4-{5-[(2,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl}-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 5-[5-(2,4-dimethoxybenzyl)-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: 1
• LogD (pH = 5.5): -0.81286585
• LogD (pH = 7.4): 0.74710715
• Log P: 2.2938013
• 摩尔折射率: 113.1664 cm^3
• 极化性: 39.21664 Å^3
• 极化表面积: 82.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.92
• LOG S: -2.5
• 极化表面积: 82.3 Å^2
• 可自由旋转的化学键: 5