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

• ChemBase编号: 523255
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(nc(on1)c1cc(N2CCOCC2)ccc1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1cccc(c1)N1CCOCC1)CCNC2
• InChI: InChI=1S/C21H23N5O2/c1-14-19(18-5-6-22-12-16(18)13-23-14)20-24-21(28-25-20)15-3-2-4-17(11-15)26-7-9-27-10-8-26/h2-4,11,13,22H,5-10,12H2,1H3
• InChIKey: OVNGBDMMKROAPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{5-[3-(morpholin-4-yl)phenyl]-1,2,4-oxadiazol-3-yl}-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 3-methyl-4-{5-[3-(morpholin-4-yl)phenyl]-1,2,4-oxadiazol-3-yl}-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 6-methyl-5-{5-[3-(4-morpholinyl)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: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.47337228
• LogD (pH = 7.4): 1.0868905
• Log P: 2.6330047
• 摩尔折射率: 129.6821 cm^3
• 极化性: 41.57199 Å^3
• 极化表面积: 76.31 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: 6
• 质子供体: 1
• Log P: 1.91
• LOG S: -2.57
• 极化表面积: 76.31 Å^2
• 可自由旋转的化学键: 3