6-ethyl-4-[3-(3-methoxyphenoxy)azetidine-1-carbonyl]-2-methylquinoline

• ChemBase编号: 387048
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: N1(C(=O)c2c3c(nc(c2)C)ccc(c3)CC)CC(C1)Oc1cc(OC)ccc1
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CC(C1)Oc1cccc(c1)OC
• InChI: InChI=1S/C23H24N2O3/c1-4-16-8-9-22-20(11-16)21(10-15(2)24-22)23(26)25-13-19(14-25)28-18-7-5-6-17(12-18)27-3/h5-12,19H,4,13-14H2,1-3H3
• InChIKey: PDRYMEBLUZELAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-4-[3-(3-methoxyphenoxy)azetidine-1-carbonyl]-2-methylquinoline
• IUPAC传统名: 6-ethyl-4-[3-(3-methoxyphenoxy)azetidine-1-carbonyl]-2-methylquinoline
• 别名: 6-ethyl-4-{[3-(3-methoxyphenoxy)-1-azetidinyl]carbonyl}-2-methylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8879855
• LogD (pH = 7.4): 3.8928118
• Log P: 3.8928735
• 摩尔折射率: 107.8014 cm^3
• 极化性: 42.740093 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.56
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5