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

• ChemBase编号: 641154
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN(Cc1nc(sc1)C)C
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN(Cc1csc(n1)C)C
• InChI: InChI=1S/C17H19N3O2S/c1-11-18-14(10-23-11)9-20(2)8-13-6-12-4-5-15(22-3)7-16(12)19-17(13)21/h4-7,10H,8-9H2,1-3H3,(H,19,21)
• InChIKey: MJAVKJMGKVNKHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.197283
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.73057884
• LogD (pH = 7.4): 1.7885749
• Log P: 1.8507994
• 摩尔折射率: 93.3405 cm^3
• 极化性: 34.850723 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.87
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5