2-(3-methoxyphenoxy)-1-[3-(2-methylphenoxy)azetidin-1-yl]propan-1-one

• ChemBase编号: 708382
• 分子式: C20H23NO4
• 平均质量: 341.40092
• 单一同位素质量: 341.16270822
• SMILES: N1(C(=O)C(Oc2cc(OC)ccc2)C)CC(C1)Oc1c(C)cccc1
• Canonical SMILES: COc1cccc(c1)OC(C(=O)N1CC(C1)Oc1ccccc1C)C
• InChI: InChI=1S/C20H23NO4/c1-14-7-4-5-10-19(14)25-18-12-21(13-18)20(22)15(2)24-17-9-6-8-16(11-17)23-3/h4-11,15,18H,12-13H2,1-3H3
• InChIKey: CPJWJTGKLCNAGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenoxy)-1-[3-(2-methylphenoxy)azetidin-1-yl]propan-1-one
• IUPAC传统名: 2-(3-methoxyphenoxy)-1-[3-(2-methylphenoxy)azetidin-1-yl]propan-1-one
• 别名: 1-[2-(3-methoxyphenoxy)propanoyl]-3-(2-methylphenoxy)azetidine

理论计算性质

JChem

• Acid pKa: 17.24193
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3907735
• LogD (pH = 7.4): 3.3907735
• Log P: 3.3907735
• 摩尔折射率: 94.4731 cm^3
• 极化性: 37.088364 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: 2.96
• LOG S: -4.22
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6