3-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-N,N-dimethylaniline

• ChemBase编号: 679625
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C19H22N2O3/c1-20(2)15-8-6-7-14(11-15)19(22)21-12-16(13-21)24-18-10-5-4-9-17(18)23-3/h4-11,16H,12-13H2,1-3H3
• InChIKey: LPRWDWAVVCFEPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-N,N-dimethylaniline
• IUPAC传统名: 3-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-N,N-dimethylaniline
• 别名: (3-{[3-(2-methoxyphenoxy)-1-azetidinyl]carbonyl}phenyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7466326
• LogD (pH = 7.4): 2.7538102
• Log P: 2.7539027
• 摩尔折射率: 94.075 cm^3
• 极化性: 35.567696 Å^3
• 极化表面积: 42.01 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: 3
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.08
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5