tert-butyl N-[2-(3-methoxyphenoxy)ethyl]carbamate

• ChemBase编号: 163246
• 分子式: C14H21NO4
• 平均质量: 267.32084
• 单一同位素质量: 267.14705816
• SMILES: c1(cccc(c1)OCCNC(=O)OC(C)(C)C)OC
• Canonical SMILES: COc1cccc(c1)OCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H21NO4/c1-14(2,3)19-13(16)15-8-9-18-12-7-5-6-11(10-12)17-4/h5-7,10H,8-9H2,1-4H3,(H,15,16)
• InChIKey: SVKODNHQVRWQFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[2-(3-methoxyphenoxy)ethyl]carbamate
• IUPAC传统名: tert-butyl N-[2-(3-methoxyphenoxy)ethyl]carbamate
• 别名: N-tert-Butoxycarbonyl 2-(m-Methoxyphenoxy)ethylamine; N-tert-Butoxycarbonyl-2-(3-methoxyphenoxy)ethanamine

登记号

• PubChem SID: 162257381
• PubChem CID: 71314356

理论计算性质

• Acid pKa: 14.402552
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3530169
• LogD (pH = 7.4): 2.3530169
• Log P: 2.3530169
• 摩尔折射率: 71.8072 cm^3
• 极化性: 28.329647 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; Dichloromethane,
• 外观: Pale Yellow Oil