6-ethoxy-3-({[1-(methoxymethyl)cyclopropyl](methyl)amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 852371
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN(C1(CC1)COC)C
• Canonical SMILES: COCC1(CC1)N(Cc1cc2cc(OCC)ccc2[nH]c1=O)C
• InChI: InChI=1S/C18H24N2O3/c1-4-23-15-5-6-16-13(10-15)9-14(17(21)19-16)11-20(2)18(7-8-18)12-22-3/h5-6,9-10H,4,7-8,11-12H2,1-3H3,(H,19,21)
• InChIKey: YZBKHOZFPZJRKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethoxy-3-({[1-(methoxymethyl)cyclopropyl](methyl)amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-ethoxy-3-({[1-(methoxymethyl)cyclopropyl](methyl)amino}methyl)-1H-quinolin-2-one
• 别名: 6-ethoxy-3-{[[1-(methoxymethyl)cyclopropyl](methyl)amino]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.065144
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7458463
• LogD (pH = 7.4): 1.0264624
• Log P: 1.9621626
• 摩尔折射率: 92.4939 cm^3
• 极化性: 34.88883 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.27
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 7