(butan-2-yl)({[4-methoxy-3-(methoxymethyl)phenyl]methyl})(pyridin-3-ylmethyl)amine

• ChemBase编号: 697364
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: N(Cc1cnccc1)(Cc1cc(c(cc1)OC)COC)C(CC)C
• Canonical SMILES: COCc1cc(ccc1OC)CN(C(CC)C)Cc1cccnc1
• InChI: InChI=1S/C20H28N2O2/c1-5-16(2)22(14-18-7-6-10-21-12-18)13-17-8-9-20(24-4)19(11-17)15-23-3/h6-12,16H,5,13-15H2,1-4H3
• InChIKey: FAARIDCMXSNDCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)({[4-methoxy-3-(methoxymethyl)phenyl]methyl})(pyridin-3-ylmethyl)amine
• IUPAC传统名: {[4-methoxy-3-(methoxymethyl)phenyl]methyl}(pyridin-3-ylmethyl)sec-butylamine
• 别名: N-[4-methoxy-3-(methoxymethyl)benzyl]-N-(pyridin-3-ylmethyl)butan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.37211674
• LogD (pH = 7.4): 2.0607781
• Log P: 3.4354541
• 摩尔折射率: 98.7781 cm^3
• 极化性: 38.497437 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.31
• LOG S: -2.12
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 9