N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-2-[(prop-2-en-1-yl)amino]benzamide

• ChemBase编号: 608382
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: C(=O)(c1c(NCC=C)cccc1)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: C=CCNc1ccccc1C(=O)N(Cc1ccc(cn1)CC)C
• InChI: InChI=1S/C19H23N3O/c1-4-12-20-18-9-7-6-8-17(18)19(23)22(3)14-16-11-10-15(5-2)13-21-16/h4,6-11,13,20H,1,5,12,14H2,2-3H3
• InChIKey: QHXCZDVDRYRVDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-2-[(prop-2-en-1-yl)amino]benzamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-2-(prop-2-en-1-ylamino)benzamide
• 别名: 2-(allylamino)-N-[(5-ethylpyridin-2-yl)methyl]-N-methylbenzamide

理论计算性质

JChem

• LogD (pH = 7.4): 3.670869
• Log P: 3.6715288
• 摩尔折射率: 95.862 cm^3
• 极化性: 35.575222 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 17.928873
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6221569

Provided by Chembridge

• Log P: 3.15
• LOG S: -2.85
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 2
• 质子供体: 1