1-[3-(3-ethylphenoxy)azetidin-1-yl]-3-(pyridin-4-yl)propan-1-one

• ChemBase编号: 769351
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: N1(C(=O)CCc2ccncc2)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C19H22N2O2/c1-2-15-4-3-5-17(12-15)23-18-13-21(14-18)19(22)7-6-16-8-10-20-11-9-16/h3-5,8-12,18H,2,6-7,13-14H2,1H3
• InChIKey: OHXSLRBOOUWFOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-ethylphenoxy)azetidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-[3-(3-ethylphenoxy)azetidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• 别名: 4-{3-[3-(3-ethylphenoxy)-1-azetidinyl]-3-oxopropyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.852016
• LogD (pH = 7.4): 2.9668407
• Log P: 2.9685817
• 摩尔折射率: 89.3209 cm^3
• 极化性: 34.833836 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.74
• LOG S: -2.5
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6