6-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(1-methyl-1H-indole-2-carbonyl)-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 817418
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1Cc2c(c(c3nc(on3)C)c(nc2)C)CC1
• Canonical SMILES: Cc1onc(n1)c1c(C)ncc2c1CCN(C2)C(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C22H21N5O2/c1-13-20(21-24-14(2)29-25-21)17-8-9-27(12-16(17)11-23-13)22(28)19-10-15-6-4-5-7-18(15)26(19)3/h4-7,10-11H,8-9,12H2,1-3H3
• InChIKey: QZZXQDKTAZDNCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(1-methyl-1H-indole-2-carbonyl)-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 6-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(1-methylindole-2-carbonyl)-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 6-methyl-2-[(1-methyl-1H-indol-2-yl)carbonyl]-5-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5374272
• LogD (pH = 7.4): 2.5606234
• Log P: 2.5609276
• 摩尔折射率: 121.6152 cm^3
• 极化性: 42.533894 Å^3
• 极化表面积: 77.05 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: 0
• Log P: 2.23
• LOG S: -3.93
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 2