({3-[(dimethylamino)methyl]phenyl}methyl)[1-(2,6-dimethylphenoxy)propan-2-yl]amine

• ChemBase编号: 583856
• 分子式: C21H30N2O
• 平均质量: 326.4757
• 单一同位素质量: 326.23581359
• SMILES: c1(OCC(NCc2cc(CN(C)C)ccc2)C)c(cccc1C)C
• Canonical SMILES: CN(Cc1cccc(c1)CNC(COc1c(C)cccc1C)C)C
• InChI: InChI=1S/C21H30N2O/c1-16-8-6-9-17(2)21(16)24-15-18(3)22-13-19-10-7-11-20(12-19)14-23(4)5/h6-12,18,22H,13-15H2,1-5H3
• InChIKey: KPKMNZWSGBRCQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(dimethylamino)methyl]phenyl}methyl)[1-(2,6-dimethylphenoxy)propan-2-yl]amine
• IUPAC传统名: ({3-[(dimethylamino)methyl]phenyl}methyl)[1-(2,6-dimethylphenoxy)propan-2-yl]amine
• 别名: N-{3-[(dimethylamino)methyl]benzyl}-1-(2,6-dimethylphenoxy)-2-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6553295
• LogD (pH = 7.4): 1.2574755
• Log P: 4.5604587
• 摩尔折射率: 102.9021 cm^3
• 极化性: 40.138638 Å^3
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.62
• LOG S: -4.51
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 8