1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-[(2-methoxyethyl)(methyl)amino]ethan-1-one

• ChemBase编号: 567707
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: N1(C(=O)CN(CCOC)C)CC(Oc2c(cccc2C)C)C1
• Canonical SMILES: COCCN(CC(=O)N1CC(C1)Oc1c(C)cccc1C)C
• InChI: InChI=1S/C17H26N2O3/c1-13-6-5-7-14(2)17(13)22-15-10-19(11-15)16(20)12-18(3)8-9-21-4/h5-7,15H,8-12H2,1-4H3
• InChIKey: ONTOJJLGUNCRPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-[(2-methoxyethyl)(methyl)amino]ethan-1-one
• IUPAC传统名: 1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-[(2-methoxyethyl)(methyl)amino]ethanone
• 别名: 2-[3-(2,6-dimethylphenoxy)-1-azetidinyl]-N-(2-methoxyethyl)-N-methyl-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.10918707
• LogD (pH = 7.4): 1.6044254
• Log P: 1.8207213
• 摩尔折射率: 87.0676 cm^3
• 极化性: 33.808582 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.4
• LOG S: -2.63
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7