tert-butyl 4-amino-5-methoxy-1,2,3,4-tetrahydroquinoline-1-carboxylate

• ChemBase编号: 800813
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: c1cc2c(c(c1)OC)C(CCN2C(=O)OC(C)(C)C)N
• Canonical SMILES: COc1cccc2c1C(N)CCN2C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H22N2O3/c1-15(2,3)20-14(18)17-9-8-10(16)13-11(17)6-5-7-12(13)19-4/h5-7,10H,8-9,16H2,1-4H3
• InChIKey: BTMGISHIUUGDGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-amino-5-methoxy-1,2,3,4-tetrahydroquinoline-1-carboxylate
• IUPAC传统名: tert-butyl 4-amino-5-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
• 别名: tert-butyl 4-amino-5-methoxy-3,4-dihydroquinoline-1(2H)-carboxylate

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1236252
• LogD (pH = 7.4): 0.3951458
• Log P: 1.6645721
• 摩尔折射率: 76.9693 cm^3
• 极化性: 30.259932 Å^3
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%