1-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one

• ChemBase编号: 436165
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)CN(Cc1ccncc1)C
• InChI: InChI=1S/C19H23N3O3/c1-21(11-15-7-9-20-10-8-15)14-19(23)22-12-16(13-22)25-18-6-4-3-5-17(18)24-2/h3-10,16H,11-14H2,1-2H3
• InChIKey: IKAFCTDWRMSJAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
• 别名: 2-[3-(2-methoxyphenoxy)-1-azetidinyl]-N-methyl-2-oxo-N-(4-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.18139926
• LogD (pH = 7.4): 1.081048
• Log P: 1.1899835
• 摩尔折射率: 94.8606 cm^3
• 极化性: 37.11388 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 1.41
• LOG S: -1.59
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7