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

• ChemBase编号: 595580
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(nc(c2[nH]c3c(c2C)cc(cc3)OC)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)c1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H21N5O2/c1-11-16-8-14(27-3)4-5-17(16)24-19(11)21-25-20(26-28-21)18-12(2)23-10-13-9-22-7-6-15(13)18/h4-5,8,10,22,24H,6-7,9H2,1-3H3
• InChIKey: OASLHGALJMLDKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(5-methoxy-3-methyl-1H-indol-2-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 4-[5-(5-methoxy-3-methyl-1H-indol-2-yl)-1,2,4-oxadiazol-3-yl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• 别名: 5-[5-(5-methoxy-3-methyl-1H-indol-2-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: 13.255234
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.084469825
• LogD (pH = 7.4): 1.4759458
• Log P: 3.021741
• 摩尔折射率: 128.6474 cm^3
• 极化性: 42.60409 Å^3
• 极化表面积: 88.86 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: 2
• Log P: 2.46
• LOG S: -3.02
• 极化表面积: 88.86 Å^2
• 可自由旋转的化学键: 3