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

• ChemBase编号: 569795
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(nc(on1)CCc1c[nH]c2c1cccc2)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)CCc1c[nH]c3c1cccc3)CCNC2
• InChI: InChI=1S/C21H21N5O/c1-13-20(17-8-9-22-10-15(17)12-23-13)21-25-19(27-26-21)7-6-14-11-24-18-5-3-2-4-16(14)18/h2-5,11-12,22,24H,6-10H2,1H3
• InChIKey: FTYTVCDTQNTRSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.133383
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.11866676
• LogD (pH = 7.4): 1.6785645
• Log P: 3.2254076
• 摩尔折射率: 115.9275 cm^3
• 极化性: 41.165714 Å^3
• 极化表面积: 79.63 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: 5
• 质子供体: 2
• Log P: 2.05
• LOG S: -2.55
• 极化表面积: 79.63 Å^2
• 可自由旋转的化学键: 4