N-[(3-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine

• ChemBase编号: 310949
• 分子式: C18H21NO
• 平均质量: 267.36544
• 单一同位素质量: 267.1623143
• SMILES: c12C(NCc3cc(OC)ccc3)CCCc1cccc2
• Canonical SMILES: COc1cccc(c1)CNC1CCCc2c1cccc2
• InChI: InChI=1S/C18H21NO/c1-20-16-9-4-6-14(12-16)13-19-18-11-5-8-15-7-2-3-10-17(15)18/h2-4,6-7,9-10,12,18-19H,5,8,11,13H2,1H3
• InChIKey: SXHRESMDGYRFLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
• 别名: (3-methoxybenzyl)1,2,3,4-tetrahydronaphthalen-1-ylamine

登记号

• CAS号: 356092-08-5
• MDL号: MFCD01654072

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9747186
• LogD (pH = 7.4): 2.2951646
• Log P: 4.087189
• 摩尔折射率: 82.5636 cm^3
• 极化性: 32.41595 Å^3
• 极化表面积: 21.26 Å^2