methyl N-{2-[3-(2-methylphenoxy)azetidin-1-yl]-2-oxoethyl}carbamate

• ChemBase编号: 672102
• 分子式: C14H18N2O4
• 平均质量: 278.30372
• 单一同位素质量: 278.12665707
• SMILES: N1(C(=O)CNC(=O)OC)CC(C1)Oc1c(C)cccc1
• Canonical SMILES: COC(=O)NCC(=O)N1CC(C1)Oc1ccccc1C
• InChI: InChI=1S/C14H18N2O4/c1-10-5-3-4-6-12(10)20-11-8-16(9-11)13(17)7-15-14(18)19-2/h3-6,11H,7-9H2,1-2H3,(H,15,18)
• InChIKey: CWTNJUAIIVWWGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-{2-[3-(2-methylphenoxy)azetidin-1-yl]-2-oxoethyl}carbamate
• IUPAC传统名: methyl N-{2-[3-(2-methylphenoxy)azetidin-1-yl]-2-oxoethyl}carbamate
• 别名: methyl {2-[3-(2-methylphenoxy)-1-azetidinyl]-2-oxoethyl}carbamate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.451963
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9767848
• LogD (pH = 7.4): 0.97678447
• Log P: 0.9767848
• 摩尔折射率: 71.981 cm^3
• 极化性: 28.093037 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.32
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5