4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-8-methyl-7-(pyrrolidin-1-yl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 578449
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c12c(C(c3n(ccn3)CCOC)CC(=O)N2)ccc(c1C)N1CCCC1
• Canonical SMILES: COCCn1ccnc1C1CC(=O)Nc2c1ccc(c2C)N1CCCC1
• InChI: InChI=1S/C20H26N4O2/c1-14-17(23-8-3-4-9-23)6-5-15-16(13-18(25)22-19(14)15)20-21-7-10-24(20)11-12-26-2/h5-7,10,16H,3-4,8-9,11-13H2,1-2H3,(H,22,25)
• InChIKey: CHWGMGPDVWEZQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-8-methyl-7-(pyrrolidin-1-yl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-[1-(2-methoxyethyl)imidazol-2-yl]-8-methyl-7-(pyrrolidin-1-yl)-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-8-methyl-7-pyrrolidin-1-yl-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.792784
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4869248
• LogD (pH = 7.4): 2.1210024
• Log P: 2.144513
• 摩尔折射率: 104.1866 cm^3
• 极化性: 38.40505 Å^3
• 极化表面积: 59.39 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: 1.55
• LOG S: -3.11
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5