1,6-dimethyl-3-[3-(3-methylphenoxy)azetidine-1-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase编号: 702583
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: c1(C(=O)N2CC(C2)Oc2cc(ccc2)C)c(=O)c2c(n(c1)C)ccc(c2)C
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)C(=O)c1cn(C)c2c(c1=O)cc(cc2)C
• InChI: InChI=1S/C22H22N2O3/c1-14-5-4-6-16(9-14)27-17-11-24(12-17)22(26)19-13-23(3)20-8-7-15(2)10-18(20)21(19)25/h4-10,13,17H,11-12H2,1-3H3
• InChIKey: MQHIWRWCDOOHMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,6-dimethyl-3-[3-(3-methylphenoxy)azetidine-1-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC传统名: 1,6-dimethyl-3-[3-(3-methylphenoxy)azetidine-1-carbonyl]quinolin-4-one
• 别名: 1,6-dimethyl-3-{[3-(3-methylphenoxy)-1-azetidinyl]carbonyl}-4(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5726378
• LogD (pH = 7.4): 3.5726492
• Log P: 3.5726495
• 摩尔折射率: 105.2792 cm^3
• 极化性: 39.554924 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.87
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 3