1-(2-methoxyethyl)-6-methyl-3-({[2-(1H-1,2,4-triazol-1-yl)ethyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 630678
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(=O)n(c2c(cc1CNCCn1ncnc1)cc(cc2)C)CCOC
• Canonical SMILES: COCCn1c(=O)c(CNCCn2cncn2)cc2c1ccc(c2)C
• InChI: InChI=1S/C18H23N5O2/c1-14-3-4-17-15(9-14)10-16(18(24)23(17)7-8-25-2)11-19-5-6-22-13-20-12-21-22/h3-4,9-10,12-13,19H,5-8,11H2,1-2H3
• InChIKey: QYCIKSASDHIRMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-6-methyl-3-({[2-(1H-1,2,4-triazol-1-yl)ethyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-(2-methoxyethyl)-6-methyl-3-({[2-(1,2,4-triazol-1-yl)ethyl]amino}methyl)quinolin-2-one
• 别名: 1-(2-methoxyethyl)-6-methyl-3-({[2-(1H-1,2,4-triazol-1-yl)ethyl]amino}methyl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7186888
• LogD (pH = 7.4): 0.0053072376
• Log P: 0.9111935
• 摩尔折射率: 109.2102 cm^3
• 极化性: 36.62732 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.13
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 7