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

• ChemBase编号: 325005
• 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(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1cc2CCCCc2n(c1=O)C
• InChI: InChI=1S/C22H26N2O3/c1-3-15-8-5-7-11-20(15)27-17-13-24(14-17)22(26)18-12-16-9-4-6-10-19(16)23(2)21(18)25/h5,7-8,11-12,17H,3-4,6,9-10,13-14H2,1-2H3
• InChIKey: PQUPUFPCZDMKLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9072711
• LogD (pH = 7.4): 2.9072714
• Log P: 2.9072714
• 摩尔折射率: 105.9514 cm^3
• 极化性: 40.141163 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.24
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 4