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

• ChemBase编号: 371774
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN(Cc1n(cnn1)CCOC)C
• Canonical SMILES: COCCn1cnnc1CN(Cc1cc2ccccc2n(c1=O)C)C
• InChI: InChI=1S/C18H23N5O2/c1-21(12-17-20-19-13-23(17)8-9-25-3)11-15-10-14-6-4-5-7-16(14)22(2)18(15)24/h4-7,10,13H,8-9,11-12H2,1-3H3
• InChIKey: CBWCHSMMGGDSGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.49546745
• LogD (pH = 7.4): 0.16015838
• Log P: 0.18015271
• 摩尔折射率: 99.3045 cm^3
• 极化性: 36.710712 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.37
• LOG S: -2.86
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 7