4-{[methyl(2-methylprop-2-en-1-yl)amino]methyl}-N-(3-methyl-1,2-thiazol-5-yl)benzamide

• ChemBase编号: 679529
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: c1(NC(=O)c2ccc(CN(CC(=C)C)C)cc2)cc(ns1)C
• Canonical SMILES: CC(=C)CN(Cc1ccc(cc1)C(=O)Nc1snc(c1)C)C
• InChI: InChI=1S/C17H21N3OS/c1-12(2)10-20(4)11-14-5-7-15(8-6-14)17(21)18-16-9-13(3)19-22-16/h5-9H,1,10-11H2,2-4H3,(H,18,21)
• InChIKey: YDYXWCXKWSTASW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[methyl(2-methylprop-2-en-1-yl)amino]methyl}-N-(3-methyl-1,2-thiazol-5-yl)benzamide
• IUPAC传统名: 4-{[methyl(2-methylprop-2-en-1-yl)amino]methyl}-N-(3-methyl-1,2-thiazol-5-yl)benzamide
• 别名: N-(3-methylisothiazol-5-yl)-4-{[methyl(2-methylprop-2-en-1-yl)amino]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 12.466071
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.37986365
• LogD (pH = 7.4): 2.1334586
• Log P: 3.2481182
• 摩尔折射率: 93.2713 cm^3
• 极化性: 34.81521 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 3.35
• LOG S: -4.36
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6