1-[3-(2-ethylphenoxy)azetidin-1-yl]-2-[4-(propan-2-yl)morpholin-2-yl]ethan-1-one

• ChemBase编号: 388362
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)CC2CN(C(C)C)CCO2)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)CC1OCCN(C1)C(C)C
• InChI: InChI=1S/C20H30N2O3/c1-4-16-7-5-6-8-19(16)25-18-13-22(14-18)20(23)11-17-12-21(15(2)3)9-10-24-17/h5-8,15,17-18H,4,9-14H2,1-3H3
• InChIKey: XRXLZULEOGQTFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-ethylphenoxy)azetidin-1-yl]-2-[4-(propan-2-yl)morpholin-2-yl]ethan-1-one
• IUPAC传统名: 1-[3-(2-ethylphenoxy)azetidin-1-yl]-2-(4-isopropylmorpholin-2-yl)ethanone
• 别名: 2-{2-[3-(2-ethylphenoxy)azetidin-1-yl]-2-oxoethyl}-4-isopropylmorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.69302875
• LogD (pH = 7.4): 2.3157835
• Log P: 2.6505065
• 摩尔折射率: 98.1954 cm^3
• 极化性: 38.678905 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: 2.53
• LOG S: -3.89
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6