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

• ChemBase编号: 377845
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)C(CN2CCOCC2)C)CC(C1)Oc1c(C)cccc1
• Canonical SMILES: O=C(C(CN1CCOCC1)C)N1CC(C1)Oc1ccccc1C
• InChI: InChI=1S/C18H26N2O3/c1-14-5-3-4-6-17(14)23-16-12-20(13-16)18(21)15(2)11-19-7-9-22-10-8-19/h3-6,15-16H,7-13H2,1-2H3
• InChIKey: FDIAIKPNXZRZTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.10827747
• LogD (pH = 7.4): 1.5424145
• Log P: 1.915774
• 摩尔折射率: 89.3313 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.58
• LOG S: -2.87
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5