N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-methylacetamide

• ChemBase编号: 817535
• 分子式: C19H17FN4OS
• 平均质量: 368.4278832
• 单一同位素质量: 368.1107104
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)nsn2)C)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C19H17FN4OS/c1-11-14(13-4-3-5-15(20)19(13)21-11)9-18(25)24(2)10-12-6-7-16-17(8-12)23-26-22-16/h3-8,21H,9-10H2,1-2H3
• InChIKey: SQMMQMNACLXZCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-methylacetamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-methylacetamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.584073
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.560531
• LogD (pH = 7.4): 3.560531
• Log P: 3.5605311
• 摩尔折射率: 100.5288 cm^3
• 极化性: 39.57191 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -5.53
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4