[(3-methoxyphenyl)methyl](prop-2-en-1-yl){[3-(pyrimidin-2-yloxy)phenyl]methyl}amine

• ChemBase编号: 564247
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(ncccn1)Oc1cc(CN(Cc2cc(OC)ccc2)CC=C)ccc1
• Canonical SMILES: C=CCN(Cc1cccc(c1)OC)Cc1cccc(c1)Oc1ncccn1
• InChI: InChI=1S/C22H23N3O2/c1-3-13-25(16-18-7-4-9-20(14-18)26-2)17-19-8-5-10-21(15-19)27-22-23-11-6-12-24-22/h3-12,14-15H,1,13,16-17H2,2H3
• InChIKey: NWBDNOPDUBTKCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-methoxyphenyl)methyl](prop-2-en-1-yl){[3-(pyrimidin-2-yloxy)phenyl]methyl}amine
• IUPAC传统名: [(3-methoxyphenyl)methyl](prop-2-en-1-yl){[3-(pyrimidin-2-yloxy)phenyl]methyl}amine
• 别名: N-(3-methoxybenzyl)-N-[3-(pyrimidin-2-yloxy)benzyl]prop-2-en-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1258466
• LogD (pH = 7.4): 3.8707054
• Log P: 4.468257
• 摩尔折射率: 107.6903 cm^3
• 极化性: 41.490364 Å^3
• 极化表面积: 47.48 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: 5
• 质子供体: 0
• Log P: 4.08
• LOG S: -4.31
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 9