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

• ChemBase编号: 500220
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: c1(nc(on1)CC(c1occc1)c1ccccc1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)CC(c1ccco1)c1ccccc1)CCNC2
• InChI: InChI=1S/C23H22N4O2/c1-15-22(18-9-10-24-13-17(18)14-25-15)23-26-21(29-27-23)12-19(20-8-5-11-28-20)16-6-3-2-4-7-16/h2-8,11,14,19,24H,9-10,12-13H2,1H3
• InChIKey: PTLGCRSOPPZRBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-[2-(furan-2-yl)-2-phenylethyl]-1,2,4-oxadiazol-3-yl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 4-{5-[2-(furan-2-yl)-2-phenylethyl]-1,2,4-oxadiazol-3-yl}-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 5-{5-[2-(2-furyl)-2-phenylethyl]-1,2,4-oxadiazol-3-yl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44719487
• LogD (pH = 7.4): 2.0071158
• Log P: 3.5539134
• 摩尔折射率: 121.9525 cm^3
• 极化性: 42.400024 Å^3
• 极化表面积: 76.98 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: 6
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.29
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 5