N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)-3-(pyrimidin-2-yloxy)benzamide

• ChemBase编号: 681257
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: C(=O)(N(Cc1c(C)cccc1)CC=C)c1cc(Oc2ncccn2)ccc1
• Canonical SMILES: C=CCN(C(=O)c1cccc(c1)Oc1ncccn1)Cc1ccccc1C
• InChI: InChI=1S/C22H21N3O2/c1-3-14-25(16-19-9-5-4-8-17(19)2)21(26)18-10-6-11-20(15-18)27-22-23-12-7-13-24-22/h3-13,15H,1,14,16H2,2H3
• InChIKey: IMUVMZIUTQZEBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)-3-(pyrimidin-2-yloxy)benzamide
• IUPAC传统名: N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)-3-(pyrimidin-2-yloxy)benzamide
• 别名: N-allyl-N-(2-methylbenzyl)-3-(pyrimidin-2-yloxy)benzamide

理论计算性质

JChem

• 极化性: 40.1894 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.495944
• LogD (pH = 7.4): 4.4959455
• Log P: 4.4959455
• 摩尔折射率: 106.5974 cm^3

Provided by Chembridge

• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 3.66
• LOG S: -4.95