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

• ChemBase编号: 519528
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(nc(on1)CN1C(=O)CCCCC1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C1CCCCCN1Cc1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H23N5O2/c1-12-17(14-6-7-19-9-13(14)10-20-12)18-21-15(25-22-18)11-23-8-4-2-3-5-16(23)24/h10,19H,2-9,11H2,1H3
• InChIKey: NSSQKLRVPJWXDM-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}azepan-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}azepan-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-azepanone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0014029
• LogD (pH = 7.4): -0.44097504
• Log P: 1.1048214
• 摩尔折射率: 105.3156 cm^3
• 极化性: 36.20654 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: -0.14
• LOG S: -2.88
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 3