1-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-(2-methyl-1H-1,3-benzodiazol-1-yl)ethan-1-one

• ChemBase编号: 351509
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: n1(c(nc2c1cccc2)C)CC(=O)N1CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C20H21N3O3/c1-14-21-16-7-3-4-8-17(16)23(14)13-20(24)22-11-15(12-22)26-19-10-6-5-9-18(19)25-2/h3-10,15H,11-13H2,1-2H3
• InChIKey: ZDRJKHNJHNWVIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-(2-methyl-1H-1,3-benzodiazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-(2-methyl-1,3-benzodiazol-1-yl)ethanone
• 别名: 1-{2-[3-(2-methoxyphenoxy)-1-azetidinyl]-2-oxoethyl}-2-methyl-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4609914
• LogD (pH = 7.4): 2.0787735
• Log P: 2.0992582
• 摩尔折射率: 96.7227 cm^3
• 极化性: 38.88152 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.11
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5