N,N-dimethyl-1-({2-[(4-methylphenyl)methoxy]phenyl}methyl)azepan-4-amine

• ChemBase编号: 470508
• 分子式: C23H32N2O
• 平均质量: 352.51298
• 单一同位素质量: 352.25146365
• SMILES: c1(CN2CCC(N(C)C)CCC2)c(OCc2ccc(cc2)C)cccc1
• Canonical SMILES: Cc1ccc(cc1)COc1ccccc1CN1CCCC(CC1)N(C)C
• InChI: InChI=1S/C23H32N2O/c1-19-10-12-20(13-11-19)18-26-23-9-5-4-7-21(23)17-25-15-6-8-22(14-16-25)24(2)3/h4-5,7,9-13,22H,6,8,14-18H2,1-3H3
• InChIKey: KKNOTNUHUUVJJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-({2-[(4-methylphenyl)methoxy]phenyl}methyl)azepan-4-amine
• IUPAC传统名: N,N-dimethyl-1-({2-[(4-methylphenyl)methoxy]phenyl}methyl)azepan-4-amine
• 别名: N,N-dimethyl-1-{2-[(4-methylbenzyl)oxy]benzyl}azepan-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.75244516
• LogD (pH = 7.4): 1.5241171
• Log P: 4.539035
• 摩尔折射率: 110.8134 cm^3
• 极化性: 43.16722 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.38
• LOG S: -4.5
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6