5-[5-(ethoxymethyl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-(piperidine-3-carbonyl)-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 355318
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(nc(on1)COCC)c1c2c(CN(C(=O)C3CNCCC3)CC2)cnc1C
• Canonical SMILES: CCOCc1onc(n1)c1c(C)ncc2c1CCN(C2)C(=O)C1CCCNC1
• InChI: InChI=1S/C20H27N5O3/c1-3-27-12-17-23-19(24-28-17)18-13(2)22-10-15-11-25(8-6-16(15)18)20(26)14-5-4-7-21-9-14/h10,14,21H,3-9,11-12H2,1-2H3
• InChIKey: JUQKLEQTJPKFQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(ethoxymethyl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-(piperidine-3-carbonyl)-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 5-[5-(ethoxymethyl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-(piperidine-3-carbonyl)-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 5-[5-(ethoxymethyl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-(3-piperidinylcarbonyl)-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): -2.435651
• LogD (pH = 7.4): -1.293914
• Log P: 0.8832685
• 摩尔折射率: 116.5636 cm^3
• 极化性: 40.667675 Å^3
• 极化表面积: 93.38 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: 0.04
• LOG S: -3.35
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 5