N-methyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-2-[(prop-2-en-1-yl)amino]benzamide

• ChemBase编号: 832435
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: C(=O)(c1c(NCC=C)cccc1)N(C(Cc1ncccc1C)C)C
• Canonical SMILES: C=CCNc1ccccc1C(=O)N(C(Cc1ncccc1C)C)C
• InChI: InChI=1S/C20H25N3O/c1-5-12-21-18-11-7-6-10-17(18)20(24)23(4)16(3)14-19-15(2)9-8-13-22-19/h5-11,13,16,21H,1,12,14H2,2-4H3
• InChIKey: DTVQKOOXMOWAJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-2-[(prop-2-en-1-yl)amino]benzamide
• IUPAC传统名: N-methyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-2-(prop-2-en-1-ylamino)benzamide
• 别名: 2-(allylamino)-N-methyl-N-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 17.93254
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7507858
• LogD (pH = 7.4): 3.8786266
• Log P: 3.880548
• 摩尔折射率: 100.3792 cm^3
• 极化性: 37.42245 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.79
• LOG S: -2.64
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7