tert-butyl 2-({[(benzyloxy)carbonyl]amino}methyl)morpholine-4-carboxylate

• ChemBase编号: 811802
• 分子式: C18H26N2O5
• 平均质量: 350.40944
• 单一同位素质量: 350.18417194
• SMILES: N(C(=O)OCc1ccccc1)CC1CN(CCO1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(OCc1ccccc1)NCC1OCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H26N2O5/c1-18(2,3)25-17(22)20-9-10-23-15(12-20)11-19-16(21)24-13-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H,19,21)
• InChIKey: MGCINLSQZHVPBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 2-({[(benzyloxy)carbonyl]amino}methyl)morpholine-4-carboxylate
• IUPAC传统名: tert-butyl 2-({[(benzyloxy)carbonyl]amino}methyl)morpholine-4-carboxylate
• 别名: BENZYL (4-(TERT-BUTOXYCARBONYL)MORPHOLIN-2-YL)METHYLCARBAMATE

理论计算性质

• Acid pKa: 14.475831
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2972083
• LogD (pH = 7.4): 2.2972083
• Log P: 2.2972083
• 摩尔折射率: 92.063 cm^3
• 极化性: 36.23201 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%