3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 662103
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: c1(C(=O)N2CC(C2)Oc2c(cccc2C)C)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: O=C(c1cc2CCCCc2[nH]c1=O)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C21H24N2O3/c1-13-6-5-7-14(2)19(13)26-16-11-23(12-16)21(25)17-10-15-8-3-4-9-18(15)22-20(17)24/h5-7,10,16H,3-4,8-9,11-12H2,1-2H3,(H,22,24)
• InChIKey: GDSRQTLIUXEXAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one
• 别名: 3-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]carbonyl}-5,6,7,8-tetrahydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 10.963415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7524467
• LogD (pH = 7.4): 2.752343
• Log P: 2.752448
• 摩尔折射率: 101.4949 cm^3
• 极化性: 38.225662 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.35
• LOG S: -3.78
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 3