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

• ChemBase编号: 726341
• 分子式: C14H18N2O5
• 平均质量: 294.30312
• 单一同位素质量: 294.12157169
• SMILES: N1(C(=O)CNC(=O)OC)CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COC(=O)NCC(=O)N1CC(C1)Oc1ccccc1OC
• InChI: InChI=1S/C14H18N2O5/c1-19-11-5-3-4-6-12(11)21-10-8-16(9-10)13(17)7-15-14(18)20-2/h3-6,10H,7-9H2,1-2H3,(H,15,18)
• InChIKey: OCWUGOVUQOQYJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.027877
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.30569217
• LogD (pH = 7.4): 0.30569127
• Log P: 0.30569217
• 摩尔折射率: 73.403 cm^3
• 极化性: 28.885813 Å^3
• 极化表面积: 77.1 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: 1
• Log P: 0.65
• LOG S: -1.9
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 6