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

• ChemBase编号: 431910
• 分子式: C23H24N2O2
• 平均质量: 360.44886
• 单一同位素质量: 360.18377802
• SMILES: N1(C(=O)c2c3c(nc(c2)C)ccc(c3)CC)C(CC1)c1cc(OC)ccc1
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCC1c1cccc(c1)OC
• InChI: InChI=1S/C23H24N2O2/c1-4-16-8-9-21-19(13-16)20(12-15(2)24-21)23(26)25-11-10-22(25)17-6-5-7-18(14-17)27-3/h5-9,12-14,22H,4,10-11H2,1-3H3
• InChIKey: DKGAJKRMGOIPRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.028444
• LogD (pH = 7.4): 4.033196
• Log P: 4.033257
• 摩尔折射率: 106.7272 cm^3
• 极化性: 42.082832 Å^3
• 极化表面积: 42.43 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: 3.44
• LOG S: -4.77
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4