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

• ChemBase编号: 619661
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: C(=O)(N(C(c1cnccc1)C)C)c1ccc(OCC(=C)C)cc1
• Canonical SMILES: CC(=C)COc1ccc(cc1)C(=O)N(C(c1cccnc1)C)C
• InChI: InChI=1S/C19H22N2O2/c1-14(2)13-23-18-9-7-16(8-10-18)19(22)21(4)15(3)17-6-5-11-20-12-17/h5-12,15H,1,13H2,2-4H3
• InChIKey: ULCIRXZNPWIPJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.942693
• LogD (pH = 7.4): 3.0105968
• Log P: 3.0115538
• 摩尔折射率: 91.7122 cm^3
• 极化性: 35.17952 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 3.0
• LOG S: -2.73
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6