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

• ChemBase编号: 543734
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(C(=O)C(c2cc(ccc2)C)N(C)C)CC(C1)N1CCOCC1
• Canonical SMILES: CN(C(C(=O)N1CC(C1)N1CCOCC1)c1cccc(c1)C)C
• InChI: InChI=1S/C18H27N3O2/c1-14-5-4-6-15(11-14)17(19(2)3)18(22)21-12-16(13-21)20-7-9-23-10-8-20/h4-6,11,16-17H,7-10,12-13H2,1-3H3
• InChIKey: MJCPOBWQDOOPAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-methylphenyl)-1-[3-(morpholin-4-yl)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(3-methylphenyl)-1-[3-(morpholin-4-yl)azetidin-1-yl]ethanone
• 别名: N,N-dimethyl-1-(3-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): -0.7204863
• LogD (pH = 7.4): 1.1423054
• Log P: 1.4467993
• 摩尔折射率: 91.8822 cm^3
• 极化性: 35.84121 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