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

• ChemBase编号: 722635
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(nc(c2c(N3CCCC3)cccc2)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1ccccc1N1CCCC1)CCNC2
• InChI: InChI=1S/C21H23N5O/c1-14-19(16-8-9-22-12-15(16)13-23-14)20-24-21(27-25-20)17-6-2-3-7-18(17)26-10-4-5-11-26/h2-3,6-7,13,22H,4-5,8-12H2,1H3
• InChIKey: VLELKOOOKNUYIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{5-[2-(pyrrolidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl}-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 3-methyl-4-{5-[2-(pyrrolidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl}-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 6-methyl-5-{5-[2-(1-pyrrolidinyl)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: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.19360135
• LogD (pH = 7.4): 1.7546077
• Log P: 3.3006697
• 摩尔折射率: 128.1486 cm^3
• 极化性: 40.88863 Å^3
• 极化表面积: 67.08 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: 5
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.29
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 3