(4-methyl-1,4-oxazepan-6-yl)methanamine

• ChemBase编号: 309151
• 分子式: C7H16N2O
• 平均质量: 144.21474
• 单一同位素质量: 144.12626314
• SMILES: N1(CC(COCC1)CN)C
• Canonical SMILES: NCC1COCCN(C1)C
• InChI: InChI=1S/C7H16N2O/c1-9-2-3-10-6-7(4-8)5-9/h7H,2-6,8H2,1H3
• InChIKey: YZJWJJKVRIVGCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-methyl-1,4-oxazepan-6-yl)methanamine
• IUPAC传统名: (4-methyl-1,4-oxazepan-6-yl)methanamine
• 别名: 1-(4-methyl-1,4-oxazepan-6-yl)methanamine

登记号

• MDL号: MFCD18447656

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -6.161279
• LogD (pH = 7.4): -3.9477324
• Log P: -0.77152896
• 摩尔折射率: 41.5698 cm^3
• 极化性: 16.638529 Å^3
• 极化表面积: 38.49 Å^2