2-methyl-1-[3-(2-methylphenoxy)azetidin-1-yl]-2-(morpholin-4-yl)propan-1-one

• ChemBase编号: 316497
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)C(N2CCOCC2)(C)C)CC(C1)Oc1c(C)cccc1
• Canonical SMILES: O=C(C(N1CCOCC1)(C)C)N1CC(C1)Oc1ccccc1C
• InChI: InChI=1S/C18H26N2O3/c1-14-6-4-5-7-16(14)23-15-12-19(13-15)17(21)18(2,3)20-8-10-22-11-9-20/h4-7,15H,8-13H2,1-3H3
• InChIKey: PUTXHVLKHIDTGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[3-(2-methylphenoxy)azetidin-1-yl]-2-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 2-methyl-1-[3-(2-methylphenoxy)azetidin-1-yl]-2-(morpholin-4-yl)propan-1-one
• 别名: 4-{1,1-dimethyl-2-[3-(2-methylphenoxy)-1-azetidinyl]-2-oxoethyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3801948
• LogD (pH = 7.4): 2.11222
• Log P: 2.137305
• 摩尔折射率: 89.2646 cm^3
• 极化性: 34.998295 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.31
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4