{[2-(butan-2-yloxy)phenyl]methyl}({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine

• ChemBase编号: 355143
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: c1(ncc(cn1)CNCc1c(OC(CC)C)cccc1)c1cc(ccc1)C
• Canonical SMILES: CCC(Oc1ccccc1CNCc1cnc(nc1)c1cccc(c1)C)C
• InChI: InChI=1S/C23H27N3O/c1-4-18(3)27-22-11-6-5-9-21(22)16-24-13-19-14-25-23(26-15-19)20-10-7-8-17(2)12-20/h5-12,14-15,18,24H,4,13,16H2,1-3H3
• InChIKey: YOJYKSQWOLAPGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(butan-2-yloxy)phenyl]methyl}({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• IUPAC传统名: {[2-(3-methylphenyl)pyrimidin-5-yl]methyl}({[2-(sec-butoxy)phenyl]methyl})amine
• 别名: (2-sec-butoxybenzyl){[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8932683
• LogD (pH = 7.4): 4.624087
• Log P: 5.2051387
• 摩尔折射率: 121.1898 cm^3
• 极化性: 43.484592 Å^3
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.1
• LOG S: -4.33
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 8