methyl 6-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyridine-3-carboxylate

• ChemBase编号: 746436
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: c1(nc(on1)c1ncc(C(=O)OC)cc1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: COC(=O)c1ccc(nc1)c1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H17N5O3/c1-10-15(13-5-6-19-7-12(13)9-20-10)16-22-17(26-23-16)14-4-3-11(8-21-14)18(24)25-2/h3-4,8-9,19H,5-7H2,1-2H3
• InChIKey: VTASFFZDWHPVOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyridine-3-carboxylate
• 别名: methyl 6-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]nicotinate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1740977
• LogD (pH = 7.4): 0.38642803
• Log P: 1.9320072
• 摩尔折射率: 115.6754 cm^3
• 极化性: 36.657654 Å^3
• 极化表面积: 103.03 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: 8
• 质子供体: 1
• Log P: 0.8
• LOG S: -1.44
• 极化表面积: 103.03 Å^2
• 可自由旋转的化学键: 4