N-methyl-3-[(2-methylprop-2-en-1-yl)oxy]-N-[(3-methylpyridin-2-yl)methyl]benzamide

• ChemBase编号: 648089
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: C(=O)(N(Cc1ncccc1C)C)c1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)N(Cc1ncccc1C)C
• InChI: InChI=1S/C19H22N2O2/c1-14(2)13-23-17-9-5-8-16(11-17)19(22)21(4)12-18-15(3)7-6-10-20-18/h5-11H,1,12-13H2,2-4H3
• InChIKey: KKPUZDVNYPJFAK-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-[(3-methylpyridin-2-yl)methyl]benzamide
• IUPAC传统名: N-methyl-3-[(2-methylprop-2-en-1-yl)oxy]-N-[(3-methylpyridin-2-yl)methyl]benzamide
• 别名: N-methyl-3-[(2-methylprop-2-en-1-yl)oxy]-N-[(3-methylpyridin-2-yl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.132827
• LogD (pH = 7.4): 3.1891015
• Log P: 3.189872
• 摩尔折射率: 91.8124 cm^3
• 极化性: 35.103947 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: 3.14
• LOG S: -2.85
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6