4-{1-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-methylpropan-2-yl}morpholine

• ChemBase编号: 562038
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(CC(N2CCOCC2)(C)C)CC(Oc2c(OC)cccc2)C1
• Canonical SMILES: COc1ccccc1OC1CN(C1)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C18H28N2O3/c1-18(2,20-8-10-22-11-9-20)14-19-12-15(13-19)23-17-7-5-4-6-16(17)21-3/h4-7,15H,8-14H2,1-3H3
• InChIKey: JVFLGGMCPINKHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-methylpropan-2-yl}morpholine
• IUPAC传统名: 4-{1-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-methylpropan-2-yl}morpholine
• 别名: 4-{2-[3-(2-methoxyphenoxy)-1-azetidinyl]-1,1-dimethylethyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.219265
• LogD (pH = 7.4): 1.5184432
• Log P: 2.0620856
• 摩尔折射率: 90.8553 cm^3
• 极化性: 36.067993 Å^3
• 极化表面积: 34.17 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: 5
• 质子供体: 0
• Log P: 1.89
• LOG S: -2.14
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 6