1-[3-(3-ethylphenoxy)azetidin-1-yl]-3-(morpholin-4-yl)butan-1-one

• ChemBase编号: 475065
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)CC(N2CCOCC2)C)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)CC(N1CCOCC1)C
• InChI: InChI=1S/C19H28N2O3/c1-3-16-5-4-6-17(12-16)24-18-13-21(14-18)19(22)11-15(2)20-7-9-23-10-8-20/h4-6,12,15,18H,3,7-11,13-14H2,1-2H3
• InChIKey: CDCQHKBYRPKVJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2432207
• LogD (pH = 7.4): 1.8802787
• Log P: 2.2339313
• 摩尔折射率: 93.7766 cm^3
• 极化性: 36.83705 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.43
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6