3-({[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino}methyl)-7-methoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 623514
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN(Cc1n(cnn1)CC)C
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN(Cc1nncn1CC)C
• InChI: InChI=1S/C17H21N5O2/c1-4-22-11-18-20-16(22)10-21(2)9-13-7-12-5-6-14(24-3)8-15(12)19-17(13)23/h5-8,11H,4,9-10H2,1-3H3,(H,19,23)
• InChIKey: XNLFLKOLCHTJLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino}methyl)-7-methoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({[(4-ethyl-1,2,4-triazol-3-yl)methyl](methyl)amino}methyl)-7-methoxy-1H-quinolin-2-one
• 别名: 3-{[[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino]methyl}-7-methoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.197277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13550192
• LogD (pH = 7.4): 0.54091233
• Log P: 0.5621989
• 摩尔折射率: 96.3569 cm^3
• 极化性: 34.85596 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.2
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6