3-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]-6,7-dimethoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 399371
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(c(=O)[nH]c2c(c1)cc(c(c2)OC)OC)CN1C(C=CC1)CC
• Canonical SMILES: CCC1C=CCN1Cc1cc2cc(OC)c(cc2[nH]c1=O)OC
• InChI: InChI=1S/C18H22N2O3/c1-4-14-6-5-7-20(14)11-13-8-12-9-16(22-2)17(23-3)10-15(12)19-18(13)21/h5-6,8-10,14H,4,7,11H2,1-3H3,(H,19,21)
• InChIKey: WJWKCRLBDVYVTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]-6,7-dimethoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[(2-ethyl-2,5-dihydropyrrol-1-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one
• 别名: 3-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]-6,7-dimethoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.6509285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.44308352
• LogD (pH = 7.4): 1.3142899
• Log P: 2.4001138
• 摩尔折射率: 93.3566 cm^3
• 极化性: 34.632168 Å^3
• 极化表面积: 50.8 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: 3.32
• LOG S: -4.33
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 5