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

• ChemBase编号: 358064
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)N1CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: O=C(c1cc2CCCCc2n(c1=O)C)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C22H26N2O3/c1-14-7-6-8-15(2)20(14)27-17-12-24(13-17)22(26)18-11-16-9-4-5-10-19(16)23(3)21(18)25/h6-8,11,17H,4-5,9-10,12-13H2,1-3H3
• InChIKey: GLRCGZVMWSGHLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9761238
• LogD (pH = 7.4): 2.9761243
• Log P: 2.9761243
• 摩尔折射率: 106.3916 cm^3
• 极化性: 40.06599 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: 2.7
• LOG S: -4.18
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 3