1-[3-(3-methylphenoxy)azetidin-1-yl]-2-(oxan-2-ylmethoxy)ethan-1-one

• ChemBase编号: 383820
• 分子式: C18H25NO4
• 平均质量: 319.3954
• 单一同位素质量: 319.17835829
• SMILES: N1(C(=O)COCC2OCCCC2)CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)C(=O)COCC1CCCCO1
• InChI: InChI=1S/C18H25NO4/c1-14-5-4-7-15(9-14)23-17-10-19(11-17)18(20)13-21-12-16-6-2-3-8-22-16/h4-5,7,9,16-17H,2-3,6,8,10-13H2,1H3
• InChIKey: JFVLOTQFFWOBKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-methylphenoxy)azetidin-1-yl]-2-(oxan-2-ylmethoxy)ethan-1-one
• IUPAC传统名: 1-[3-(3-methylphenoxy)azetidin-1-yl]-2-(oxan-2-ylmethoxy)ethanone
• 别名: 3-(3-methylphenoxy)-1-[(tetrahydro-2H-pyran-2-ylmethoxy)acetyl]azetidine

理论计算性质

JChem

• Acid pKa: 19.769829
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.151813
• LogD (pH = 7.4): 2.151813
• Log P: 2.151813
• 摩尔折射率: 86.863 cm^3
• 极化性: 34.17417 Å^3
• 极化表面积: 48.0 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: 2.06
• LOG S: -3.29
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6