2-[(dimethylamino)methyl]-N-[(2E)-3-phenylprop-2-en-1-yl]-N-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 613732
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: c1(nc(sc1)CN(C)C)C(=O)N(C/C=C/c1ccccc1)CCC
• Canonical SMILES: CCCN(C(=O)c1csc(n1)CN(C)C)C/C=C/c1ccccc1
• InChI: InChI=1S/C19H25N3OS/c1-4-12-22(13-8-11-16-9-6-5-7-10-16)19(23)17-15-24-18(20-17)14-21(2)3/h5-11,15H,4,12-14H2,1-3H3/b11-8+
• InChIKey: XSBIJNVJZPIBFP-DHZHZOJOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethylamino)methyl]-N-[(2E)-3-phenylprop-2-en-1-yl]-N-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[(dimethylamino)methyl]-N-[(2E)-3-phenylprop-2-en-1-yl]-N-propyl-1,3-thiazole-4-carboxamide
• 别名: 2-[(dimethylamino)methyl]-N-[(2E)-3-phenylprop-2-en-1-yl]-N-propyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7656965
• LogD (pH = 7.4): 3.5175898
• Log P: 3.5441637
• 摩尔折射率: 101.8397 cm^3
• 极化性: 38.475544 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.92
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8