N-methyl-3-[(2-methylprop-2-en-1-yl)oxy]-N-[1-(pyrimidin-4-yl)ethyl]benzamide

• ChemBase编号: 639546
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: C(=O)(N(C(c1ncncc1)C)C)c1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)N(C(c1ccncn1)C)C
• InChI: InChI=1S/C18H21N3O2/c1-13(2)11-23-16-7-5-6-15(10-16)18(22)21(4)14(3)17-8-9-19-12-20-17/h5-10,12,14H,1,11H2,2-4H3
• InChIKey: ICGLHNITFZAHNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[(2-methylprop-2-en-1-yl)oxy]-N-[1-(pyrimidin-4-yl)ethyl]benzamide
• IUPAC传统名: N-methyl-3-[(2-methylprop-2-en-1-yl)oxy]-N-[1-(pyrimidin-4-yl)ethyl]benzamide
• 别名: N-methyl-3-[(2-methylprop-2-en-1-yl)oxy]-N-(1-pyrimidin-4-ylethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5393548
• LogD (pH = 7.4): 2.5393767
• Log P: 2.539377
• 摩尔折射率: 90.0863 cm^3
• 极化性: 34.2848 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.22
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6