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

• ChemBase编号: 683911
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(nc(on1)C(N1CCCC1)CC)c1c2c(cnc1C)CNCC2
• Canonical SMILES: CCC(c1onc(n1)c1c(C)ncc2c1CCNC2)N1CCCC1
• InChI: InChI=1S/C18H25N5O/c1-3-15(23-8-4-5-9-23)18-21-17(22-24-18)16-12(2)20-11-13-10-19-7-6-14(13)16/h11,15,19H,3-10H2,1-2H3
• InChIKey: FVEUMSXYNBEFJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{5-[1-(pyrrolidin-1-yl)propyl]-1,2,4-oxadiazol-3-yl}-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 3-methyl-4-{5-[1-(pyrrolidin-1-yl)propyl]-1,2,4-oxadiazol-3-yl}-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 6-methyl-5-{5-[1-(1-pyrrolidinyl)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: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5614722
• LogD (pH = 7.4): -0.21349384
• Log P: 2.1629941
• 摩尔折射率: 105.506 cm^3
• 极化性: 36.51117 Å^3
• 极化表面积: 67.08 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: 1.15
• LOG S: -1.56
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 4