methyl 1-methyl-1,4-diazepane-2-carboxylate

• ChemBase编号: 309520
• 分子式: C8H16N2O2
• 平均质量: 172.22484
• 单一同位素质量: 172.12117776
• SMILES: C1(N(CCCNC1)C)C(=O)OC
• Canonical SMILES: COC(=O)C1CNCCCN1C
• InChI: InChI=1S/C8H16N2O2/c1-10-5-3-4-9-6-7(10)8(11)12-2/h7,9H,3-6H2,1-2H3
• InChIKey: WZFVSCWQYVPHQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-methyl-1,4-diazepane-2-carboxylate
• IUPAC传统名: methyl 1-methyl-1,4-diazepane-2-carboxylate
• 别名: methyl 1-methyl-1,4-diazepane-2-carboxylate

登记号

• MDL号: MFCD18917020

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.660468
• LogD (pH = 7.4): -2.0102313
• Log P: -0.4499655
• 摩尔折射率: 46.2079 cm^3
• 极化性: 18.562765 Å^3
• 极化表面积: 41.57 Å^2