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

• ChemBase编号: 568076
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(nc(on1)CCCN1CCOCC1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)CCCN1CCOCC1)CCNC2
• InChI: InChI=1S/C18H25N5O2/c1-13-17(15-4-5-19-11-14(15)12-20-13)18-21-16(25-22-18)3-2-6-23-7-9-24-10-8-23/h12,19H,2-11H2,1H3
• InChIKey: WVZNMYPCPSVNLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{5-[3-(morpholin-4-yl)propyl]-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)propyl]-1,2,4-oxadiazol-3-yl}-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 6-methyl-5-{5-[3-(4-morpholinyl)propyl]-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): -3.4517148
• LogD (pH = 7.4): -0.6949494
• Log P: 0.94270426
• 摩尔折射率: 107.476 cm^3
• 极化性: 37.130836 Å^3
• 极化表面积: 76.31 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: 0.11
• LOG S: -0.79
• 极化表面积: 76.31 Å^2
• 可自由旋转的化学键: 5