{[2-(methoxymethyl)pyrimidin-5-yl]methyl}[(3-methoxyphenyl)methyl](prop-2-en-1-yl)amine

• ChemBase编号: 834552
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1c(ncc(CN(Cc2cc(OC)ccc2)CC=C)c1)COC
• Canonical SMILES: C=CCN(Cc1cccc(c1)OC)Cc1cnc(nc1)COC
• InChI: InChI=1S/C18H23N3O2/c1-4-8-21(12-15-6-5-7-17(9-15)23-3)13-16-10-19-18(14-22-2)20-11-16/h4-7,9-11H,1,8,12-14H2,2-3H3
• InChIKey: URZVCAFJLJZKSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(methoxymethyl)pyrimidin-5-yl]methyl}[(3-methoxyphenyl)methyl](prop-2-en-1-yl)amine
• IUPAC传统名: {[2-(methoxymethyl)pyrimidin-5-yl]methyl}[(3-methoxyphenyl)methyl]prop-2-en-1-ylamine
• 别名: N-(3-methoxybenzyl)-N-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}prop-2-en-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.93859226
• LogD (pH = 7.4): 2.3507142
• Log P: 2.5177383
• 摩尔折射率: 92.5813 cm^3
• 极化性: 35.51194 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: 1.76
• LOG S: -1.98
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 9