2-(dimethylamino)-2-(2-methylphenyl)-1-[3-(morpholin-4-yl)azetidin-1-yl]ethan-1-one

• ChemBase编号: 708523
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(C(=O)C(c2c(C)cccc2)N(C)C)CC(C1)N1CCOCC1
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)N1CC(C1)N1CCOCC1)C
• InChI: InChI=1S/C18H27N3O2/c1-14-6-4-5-7-16(14)17(19(2)3)18(22)21-12-15(13-21)20-8-10-23-11-9-20/h4-7,15,17H,8-13H2,1-3H3
• InChIKey: MLXLJPNEJHCNJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-methylphenyl)-1-[3-(morpholin-4-yl)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(2-methylphenyl)-1-[3-(morpholin-4-yl)azetidin-1-yl]ethanone
• 别名: N,N-dimethyl-1-(2-methylphenyl)-2-[3-(4-morpholinyl)-1-azetidinyl]-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7734538
• LogD (pH = 7.4): 1.1150544
• Log P: 1.4467993
• 摩尔折射率: 91.8822 cm^3
• 极化性: 35.841507 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.7
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4