N-butyl-2-[(dimethylamino)methyl]-N-(thiophen-3-ylmethyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 685574
• 分子式: C16H23N3OS2
• 平均质量: 337.50332
• 单一同位素质量: 337.12825437
• SMILES: c1(nc(sc1)CN(C)C)C(=O)N(Cc1cscc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1csc(n1)CN(C)C)Cc1cscc1
• InChI: InChI=1S/C16H23N3OS2/c1-4-5-7-19(9-13-6-8-21-11-13)16(20)14-12-22-15(17-14)10-18(2)3/h6,8,11-12H,4-5,7,9-10H2,1-3H3
• InChIKey: GMWCPHLSMCHXDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-[(dimethylamino)methyl]-N-(thiophen-3-ylmethyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-butyl-2-[(dimethylamino)methyl]-N-(thiophen-3-ylmethyl)-1,3-thiazole-4-carboxamide
• 别名: N-butyl-2-[(dimethylamino)methyl]-N-(3-thienylmethyl)-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): 2.3809526
• LogD (pH = 7.4): 3.1326962
• Log P: 3.1592586
• 摩尔折射率: 93.2279 cm^3
• 极化性: 35.467 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: 2.59
• LOG S: -3.87
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8