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

• ChemBase编号: 639733
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(nc(on1)c1cc2c(c([nH]c2cc1)C)C)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1ccc3c(c1)c(C)c([nH]3)C)CCNC2
• InChI: InChI=1S/C21H21N5O/c1-11-12(2)24-18-5-4-14(8-17(11)18)21-25-20(26-27-21)19-13(3)23-10-15-9-22-7-6-16(15)19/h4-5,8,10,22,24H,6-7,9H2,1-3H3
• InChIKey: WLKYTFCZFALCJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(2,3-dimethyl-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 4-[5-(2,3-dimethyl-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 5-[5-(2,3-dimethyl-1H-indol-5-yl)-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: 16.699028
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.39235047
• LogD (pH = 7.4): 1.9526048
• Log P: 3.4987226
• 摩尔折射率: 127.4564 cm^3
• 极化性: 41.875877 Å^3
• 极化表面积: 79.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.88
• LOG S: -3.26
• 极化表面积: 79.63 Å^2
• 可自由旋转的化学键: 2