2-[(dimethylamino)methyl]-N-[5-methoxy-2-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 583828
• 分子式: C15H17N7O2S
• 平均质量: 359.40618
• 单一同位素质量: 359.11644382
• SMILES: c1(nc(sc1)CN(C)C)C(=O)Nc1c(n2nnnc2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)NC(=O)c1csc(n1)CN(C)C)n1cnnn1
• InChI: InChI=1S/C15H17N7O2S/c1-21(2)7-14-17-12(8-25-14)15(23)18-11-6-10(24-3)4-5-13(11)22-9-16-19-20-22/h4-6,8-9H,7H2,1-3H3,(H,18,23)
• InChIKey: MJZDTTQTCAQFEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethylamino)methyl]-N-[5-methoxy-2-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[(dimethylamino)methyl]-N-[5-methoxy-2-(1,2,3,4-tetrazol-1-yl)phenyl]-1,3-thiazole-4-carboxamide
• 别名: 2-[(dimethylamino)methyl]-N-[5-methoxy-2-(1H-tetrazol-1-yl)phenyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.30815
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.30461928
• LogD (pH = 7.4): 0.98217326
• Log P: 1.0040901
• 摩尔折射率: 97.6957 cm^3
• 极化性: 35.693756 Å^3
• 极化表面积: 98.06 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: 7
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.86
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 6