methyl 1-(2,7-dimethylquinoline-4-carbonyl)aziridine-2-carboxylate

• ChemBase编号: 590816
• 分子式: C16H16N2O3
• 平均质量: 284.30984
• 单一同位素质量: 284.11609238
• SMILES: N1(C(C1)C(=O)OC)C(=O)c1c2c(nc(c1)C)cc(cc2)C
• Canonical SMILES: COC(=O)C1CN1C(=O)c1cc(C)nc2c1ccc(c2)C
• InChI: InChI=1S/C16H16N2O3/c1-9-4-5-11-12(7-10(2)17-13(11)6-9)15(19)18-8-14(18)16(20)21-3/h4-7,14H,8H2,1-3H3
• InChIKey: ZNGVPBULTQMNBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2,7-dimethylquinoline-4-carbonyl)aziridine-2-carboxylate
• IUPAC传统名: methyl 1-(2,7-dimethylquinoline-4-carbonyl)aziridine-2-carboxylate
• 别名: methyl 1-[(2,7-dimethylquinolin-4-yl)carbonyl]aziridine-2-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7292862
• LogD (pH = 7.4): 1.7378824
• Log P: 1.7379931
• 摩尔折射率: 77.1138 cm^3
• 极化性: 30.704874 Å^3
• 极化表面积: 59.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.5
• 极化表面积: 59.27 Å^2
• 可自由旋转的化学键: 3