[1-(2,6-dimethylphenoxy)propan-2-yl]({[3-(morpholin-4-ylmethyl)phenyl]methyl})amine

• ChemBase编号: 508281
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: c1(OCC(NCc2cc(CN3CCOCC3)ccc2)C)c(cccc1C)C
• Canonical SMILES: CC(COc1c(C)cccc1C)NCc1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C23H32N2O2/c1-18-6-4-7-19(2)23(18)27-17-20(3)24-15-21-8-5-9-22(14-21)16-25-10-12-26-13-11-25/h4-9,14,20,24H,10-13,15-17H2,1-3H3
• InChIKey: HJQRCELSZATZRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2,6-dimethylphenoxy)propan-2-yl]({[3-(morpholin-4-ylmethyl)phenyl]methyl})amine
• IUPAC传统名: [1-(2,6-dimethylphenoxy)propan-2-yl]({[3-(morpholin-4-ylmethyl)phenyl]methyl})amine
• 别名: 1-(2,6-dimethylphenoxy)-N-[3-(4-morpholinylmethyl)benzyl]-2-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18865883
• LogD (pH = 7.4): 2.3400815
• Log P: 4.3419585
• 摩尔折射率: 111.9766 cm^3
• 极化性: 43.746967 Å^3
• 极化表面积: 33.73 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: 4
• 质子供体: 1
• Log P: 4.53
• LOG S: -4.75
• 极化表面积: 33.73 Å^2
• 可自由旋转的化学键: 8