1-(2-{3-[(2-methylphenyl)methoxy]azetidin-1-yl}-2-oxoethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 837391
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: n1(c(=O)[nH]c2c1cccc2)CC(=O)N1CC(C1)OCc1c(C)cccc1
• Canonical SMILES: O=C(N1CC(C1)OCc1ccccc1C)Cn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C20H21N3O3/c1-14-6-2-3-7-15(14)13-26-16-10-22(11-16)19(24)12-23-18-9-5-4-8-17(18)21-20(23)25/h2-9,16H,10-13H2,1H3,(H,21,25)
• InChIKey: VEABAGGZCVQCKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3-[(2-methylphenyl)methoxy]azetidin-1-yl}-2-oxoethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-(2-{3-[(2-methylphenyl)methoxy]azetidin-1-yl}-2-oxoethyl)-3H-1,3-benzodiazol-2-one
• 别名: 1-(2-{3-[(2-methylbenzyl)oxy]azetidin-1-yl}-2-oxoethyl)-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.872768
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3879626
• LogD (pH = 7.4): 2.3879614
• Log P: 2.3879626
• 摩尔折射率: 99.2094 cm^3
• 极化性: 37.341366 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.92
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 5