N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 489424
• 分子式: C15H16N4OS2
• 平均质量: 332.44374
• 单一同位素质量: 332.07655315
• SMILES: c12c(nsn1)ccc(c2)CN(C(=O)CCc1c(ncs1)C)C
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)nsn2)C)CCc1scnc1C
• InChI: InChI=1S/C15H16N4OS2/c1-10-14(21-9-16-10)5-6-15(20)19(2)8-11-3-4-12-13(7-11)18-22-17-12/h3-4,7,9H,5-6,8H2,1-2H3
• InChIKey: FQZAOWXQSBTORZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4863434
• LogD (pH = 7.4): 2.4866726
• Log P: 2.486677
• 摩尔折射率: 88.4152 cm^3
• 极化性: 34.344955 Å^3
• 极化表面积: 58.98 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: 1.7
• LOG S: -3.08
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5