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

• ChemBase编号: 712680
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: N1(CC(C1)Oc1cc(ccc1)C)Cc1cc(OCC(=O)N)ccc1
• Canonical SMILES: NC(=O)COc1cccc(c1)CN1CC(C1)Oc1cccc(c1)C
• InChI: InChI=1S/C19H22N2O3/c1-14-4-2-7-17(8-14)24-18-11-21(12-18)10-15-5-3-6-16(9-15)23-13-19(20)22/h2-9,18H,10-13H2,1H3,(H2,20,22)
• InChIKey: SPHPURUEIJFQDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.578673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3881547
• LogD (pH = 7.4): 2.4163587
• Log P: 2.473725
• 摩尔折射率: 92.2653 cm^3
• 极化性: 36.090656 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: 2.11
• LOG S: -3.38
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 7