1-[3-(2-methylphenoxy)azetidin-1-yl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 626162
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)C(N2CCOCC2)c2cnccc2)CC(C1)Oc1c(C)cccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)N1CC(C1)Oc1ccccc1C
• InChI: InChI=1S/C21H25N3O3/c1-16-5-2-3-7-19(16)27-18-14-24(15-18)21(25)20(17-6-4-8-22-13-17)23-9-11-26-12-10-23/h2-8,13,18,20H,9-12,14-15H2,1H3
• InChIKey: NOENFKUTHBAWBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methylphenoxy)azetidin-1-yl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[3-(2-methylphenoxy)azetidin-1-yl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethanone
• 别名: 4-[2-[3-(2-methylphenoxy)-1-azetidinyl]-2-oxo-1-(3-pyridinyl)ethyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7257135
• LogD (pH = 7.4): 1.8526578
• Log P: 1.8545319
• 摩尔折射率: 102.2584 cm^3
• 极化性: 40.00582 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 1.56
• LOG S: -1.91
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5