2-[(dimethylamino)methyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 377302
• 分子式: C16H21N3OS2
• 平均质量: 335.48744
• 单一同位素质量: 335.11260431
• SMILES: c1(nc(sc1)CN(C)C)C(=O)NCc1c2c(sc1)CCCC2
• Canonical SMILES: CN(Cc1scc(n1)C(=O)NCc1csc2c1CCCC2)C
• InChI: InChI=1S/C16H21N3OS2/c1-19(2)8-15-18-13(10-22-15)16(20)17-7-11-9-21-14-6-4-3-5-12(11)14/h9-10H,3-8H2,1-2H3,(H,17,20)
• InChIKey: CZWHMNPJHFCZRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethylamino)methyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[(dimethylamino)methyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1,3-thiazole-4-carboxamide
• 别名: 2-[(dimethylamino)methyl]-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 3.1693313
• Log P: 3.1963773
• 摩尔折射率: 91.8779 cm^3
• 极化性: 34.586998 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.195478
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4113414

Provided by Chembridge

• Log P: 3.18
• LOG S: -4.36
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1