1-{[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-2-one

• ChemBase编号: 587038
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(nc(on1)CN1C(=O)CCC1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C1CCCN1Cc1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C16H19N5O2/c1-10-15(12-4-5-17-7-11(12)8-18-10)16-19-13(23-20-16)9-21-6-2-3-14(21)22/h8,17H,2-7,9H2,1H3
• InChIKey: GUTKBTXZUUVKSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-{[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-2-one
• 别名: 1-{[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8418813
• LogD (pH = 7.4): -1.2814534
• Log P: 0.26434308
• 摩尔折射率: 96.1136 cm^3
• 极化性: 32.533306 Å^3
• 极化表面积: 84.15 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: 6
• 质子供体: 1
• Log P: -1.26
• LOG S: -1.72
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 3