N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 654789
• 分子式: C22H25N5O3S
• 平均质量: 439.5306
• 单一同位素质量: 439.16781069
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc2c(nsn2)cc1)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C22H25N5O3S/c1-14-9-16(4-6-20(14)30-2)13-27-8-7-23-22(29)19(27)11-21(28)24-12-15-3-5-17-18(10-15)26-31-25-17/h3-6,9-10,19H,7-8,11-13H2,1-2H3,(H,23,29)(H,24,28)
• InChIKey: HJJCMEAXKHZWAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.881722
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3399923
• LogD (pH = 7.4): 2.1719778
• Log P: 2.2053726
• 摩尔折射率: 119.2828 cm^3
• 极化性: 46.61796 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.07
• LOG S: -2.43
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 6