3-[2-(dimethylamino)-2-(3-methylphenyl)acetamido]-N-(1,3-thiazol-2-yl)propanamide

• ChemBase编号: 595388
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(NC(=O)CCNC(=O)C(c2cc(ccc2)C)N(C)C)nccs1
• Canonical SMILES: O=C(Nc1nccs1)CCNC(=O)C(c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C17H22N4O2S/c1-12-5-4-6-13(11-12)15(21(2)3)16(23)18-8-7-14(22)20-17-19-9-10-24-17/h4-6,9-11,15H,7-8H2,1-3H3,(H,18,23)(H,19,20,22)
• InChIKey: CYINWSMASDRZCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)-2-(3-methylphenyl)acetamido]-N-(1,3-thiazol-2-yl)propanamide
• IUPAC传统名: 3-[2-(dimethylamino)-2-(3-methylphenyl)acetamido]-N-(1,3-thiazol-2-yl)propanamide
• 别名: 3-{[(dimethylamino)(3-methylphenyl)acetyl]amino}-N-1,3-thiazol-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 10.768978
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.17044742
• LogD (pH = 7.4): 1.7453003
• Log P: 2.0270777
• 摩尔折射率: 95.9337 cm^3
• 极化性: 36.308605 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 2.34
• LOG S: -3.72
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7