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

• ChemBase编号: 563759
• 分子式: C18H20N2O2S
• 平均质量: 328.4286
• 单一同位素质量: 328.12454889
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN(Cc1c(ccs1)C)C
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN(Cc1sccc1C)C
• InChI: InChI=1S/C18H20N2O2S/c1-12-6-7-23-17(12)11-20(2)10-14-8-13-4-5-15(22-3)9-16(13)19-18(14)21/h4-9H,10-11H2,1-3H3,(H,19,21)
• InChIKey: DGSWYQPTKOFOLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.1973095
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5267641
• LogD (pH = 7.4): 2.2755096
• Log P: 3.4137728
• 摩尔折射率: 96.1447 cm^3
• 极化性: 35.718105 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.91
• LOG S: -4.93
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 5