N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-(2-phenyl-1H-imidazol-1-yl)acetamide

• ChemBase编号: 693347
• 分子式: C19H17N5OS
• 平均质量: 363.43618
• 单一同位素质量: 363.11538119
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)nsn2)C)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C19H17N5OS/c1-23(12-14-7-8-16-17(11-14)22-26-21-16)18(25)13-24-10-9-20-19(24)15-5-3-2-4-6-15/h2-11H,12-13H2,1H3
• InChIKey: MWVWYVSIWDOMLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-(2-phenyl-1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-(2-phenylimidazol-1-yl)acetamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-(2-phenyl-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5273597
• LogD (pH = 7.4): 3.0710332
• Log P: 3.0897171
• 摩尔折射率: 111.8063 cm^3
• 极化性: 40.036156 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.82
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5