2-(3-{[3-(3-methoxyphenoxy)azetidin-1-yl]methyl}phenyl)ethan-1-amine

• ChemBase编号: 356595
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: N1(CC(C1)Oc1cc(OC)ccc1)Cc1cc(ccc1)CCN
• Canonical SMILES: NCCc1cccc(c1)CN1CC(C1)Oc1cccc(c1)OC
• InChI: InChI=1S/C19H24N2O2/c1-22-17-6-3-7-18(11-17)23-19-13-21(14-19)12-16-5-2-4-15(10-16)8-9-20/h2-7,10-11,19H,8-9,12-14,20H2,1H3
• InChIKey: YGSBBXVGKLJCBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[3-(3-methoxyphenoxy)azetidin-1-yl]methyl}phenyl)ethan-1-amine
• IUPAC传统名: 2-(3-{[3-(3-methoxyphenoxy)azetidin-1-yl]methyl}phenyl)ethanamine
• 别名: 2-(3-{[3-(3-methoxyphenoxy)-1-azetidinyl]methyl}phenyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6271665
• LogD (pH = 7.4): 0.30740583
• Log P: 2.7036927
• 摩尔折射率: 92.5457 cm^3
• 极化性: 36.428085 Å^3
• 极化表面积: 47.72 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: 2.14
• LOG S: -2.3
• 极化表面积: 47.72 Å^2
• 可自由旋转的化学键: 7