methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine

• ChemBase编号: 308964
• 分子式: C9H14N2O
• 平均质量: 166.22026
• 单一同位素质量: 166.11061308
• SMILES: n1c(c2c(o1)CCCC2)CNC
• Canonical SMILES: CNCc1noc2c1CCCC2
• InChI: InChI=1S/C9H14N2O/c1-10-6-8-7-4-2-3-5-9(7)12-11-8/h10H,2-6H2,1H3
• InChIKey: WHFJWJYDAIHSKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• IUPAC传统名: methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• 别名: N-methyl-1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-yl)methanamine

登记号

• CAS号: 893639-28-6
• MDL号: MFCD08701275

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.1886326
• LogD (pH = 7.4): 0.5405892
• Log P: 1.1939598
• 摩尔折射率: 47.7395 cm^3
• 极化性: 17.999598 Å^3
• 极化表面积: 38.06 Å^2