4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 328399
• 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)Oc2c(cccc2C)C)cc(=O)n(c2c1cccc2)C
• Canonical SMILES: Cc1cccc(c1OC1CN(C1)C(=O)c1cc(=O)n(c2c1cccc2)C)C
• InChI: InChI=1S/C22H22N2O3/c1-14-7-6-8-15(2)21(14)27-16-12-24(13-16)22(26)18-11-20(25)23(3)19-10-5-4-9-17(18)19/h4-11,16H,12-13H2,1-3H3
• InChIKey: QZICSRBRYSQDDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1-methylquinolin-2-one
• 别名: 4-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]carbonyl}-1-methyl-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1518393
• LogD (pH = 7.4): 3.1518397
• Log P: 3.1518397
• 摩尔折射率: 104.3457 cm^3
• 极化性: 39.63178 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: 2.86
• LOG S: -4.29
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 3