2-(3-{[2-(3-methoxyphenyl)azetidin-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 336393
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: N1(C(CC1)c1cc(OC)ccc1)Cc1cc(OCC(=O)N)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1Cc1cccc(c1)OCC(=O)N
• InChI: InChI=1S/C19H22N2O3/c1-23-16-6-3-5-15(11-16)18-8-9-21(18)12-14-4-2-7-17(10-14)24-13-19(20)22/h2-7,10-11,18H,8-9,12-13H2,1H3,(H2,20,22)
• InChIKey: UDUDOMFSHGXRFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[2-(3-methoxyphenyl)azetidin-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(3-{[2-(3-methoxyphenyl)azetidin-1-yl]methyl}phenoxy)acetamide
• 别名: 2-(3-{[2-(3-methoxyphenyl)azetidin-1-yl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.466841
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2109704
• LogD (pH = 7.4): 1.4860048
• Log P: 1.9430157
• 摩尔折射率: 92.6131 cm^3
• 极化性: 36.163105 Å^3
• 极化表面积: 64.79 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: 1
• Log P: 1.38
• LOG S: -2.76
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 7