N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(dimethylamino)-N-methyl-2-(4-methylphenyl)acetamide

• ChemBase编号: 529397
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: C(=O)(N(Cc1cc2c(nsn2)cc1)C)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: Cc1ccc(cc1)C(C(=O)N(Cc1ccc2c(c1)nsn2)C)N(C)C
• InChI: InChI=1S/C19H22N4OS/c1-13-5-8-15(9-6-13)18(22(2)3)19(24)23(4)12-14-7-10-16-17(11-14)21-25-20-16/h5-11,18H,12H2,1-4H3
• InChIKey: VAOLWEBWZTVLMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(dimethylamino)-N-methyl-2-(4-methylphenyl)acetamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(dimethylamino)-N-methyl-2-(4-methylphenyl)acetamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(dimethylamino)-N-methyl-2-(4-methylphenyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.715468
• LogD (pH = 7.4): 3.3170526
• Log P: 3.6265152
• 摩尔折射率: 102.1824 cm^3
• 极化性: 39.932285 Å^3
• 极化表面积: 49.33 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: 3.51
• LOG S: -4.78
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5