N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 446139
• 分子式: C19H27NO4
• 平均质量: 333.42198
• 单一同位素质量: 333.19400835
• SMILES: C(=O)(N(CC1(CO)CCOCC1)C)c1cc(OCC(=C)C)ccc1
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)c1cccc(c1)OCC(=C)C)C
• InChI: InChI=1S/C19H27NO4/c1-15(2)12-24-17-6-4-5-16(11-17)18(22)20(3)13-19(14-21)7-9-23-10-8-19/h4-6,11,21H,1,7-10,12-14H2,2-3H3
• InChIKey: LWHZMJDVOSPRDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methyl-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 15.062591
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6071944
• LogD (pH = 7.4): 1.6071945
• Log P: 1.6071947
• 摩尔折射率: 94.304 cm^3
• 极化性: 36.279713 Å^3
• 极化表面积: 59.0 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: 1
• Log P: 1.68
• LOG S: -3.06
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7