1,2-dimethyl-3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]-1H-indol-5-ol

• ChemBase编号: 631180
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(c2nc(c3c4c(cnc3C)CNCC4)no2)c(n(c2c1cc(cc2)O)C)C
• Canonical SMILES: Oc1ccc2c(c1)c(c1onc(n1)c1c(C)ncc3c1CCNC3)c(n2C)C
• InChI: InChI=1S/C21H21N5O2/c1-11-18(15-6-7-22-9-13(15)10-23-11)20-24-21(28-25-20)19-12(2)26(3)17-5-4-14(27)8-16(17)19/h4-5,8,10,22,27H,6-7,9H2,1-3H3
• InChIKey: VPJJOKHLSZDJJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.60861
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.14937367
• LogD (pH = 7.4): 1.4097949
• Log P: 2.5694847
• 摩尔折射率: 129.2928 cm^3
• 极化性: 42.455006 Å^3
• 极化表面积: 89.0 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: 6
• 质子供体: 2
• Log P: 2.21
• LOG S: -2.24
• 极化表面积: 89.0 Å^2
• 可自由旋转的化学键: 2