(furan-2-ylmethyl)({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})(prop-2-en-1-yl)amine

• ChemBase编号: 730665
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: c1(ncc(cn1)CN(Cc1occc1)CC=C)c1cc(ccc1)C
• Canonical SMILES: C=CCN(Cc1ccco1)Cc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C20H21N3O/c1-3-9-23(15-19-8-5-10-24-19)14-17-12-21-20(22-13-17)18-7-4-6-16(2)11-18/h3-8,10-13H,1,9,14-15H2,2H3
• InChIKey: JEFMXEMFEVIYLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-2-ylmethyl)({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})(prop-2-en-1-yl)amine
• IUPAC传统名: (furan-2-ylmethyl)({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})prop-2-en-1-ylamine
• 别名: N-(2-furylmethyl)-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}prop-2-en-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0946684
• LogD (pH = 7.4): 4.259072
• Log P: 4.342135
• 摩尔折射率: 107.8835 cm^3
• 极化性: 37.561623 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.84
• LOG S: -3.8
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7