(2,1,3-benzothiadiazol-5-ylmethyl)({[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl})methylamine

• ChemBase编号: 441567
• 分子式: C17H23N5O3S2
• 平均质量: 409.52622
• 单一同位素质量: 409.12423162
• SMILES: c1(n(c(cn1)CN(Cc1cc2c(nsn2)cc1)C)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C17H23N5O3S2/c1-4-27(23,24)17-18-10-14(22(17)7-8-25-3)12-21(2)11-13-5-6-15-16(9-13)20-26-19-15/h5-6,9-10H,4,7-8,11-12H2,1-3H3
• InChIKey: JNBCGPCJPFZYRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzothiadiazol-5-ylmethyl)({[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl})methylamine
• IUPAC传统名: (2,1,3-benzothiadiazol-5-ylmethyl)({[2-(ethanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl})methylamine
• 别名: (2,1,3-benzothiadiazol-5-ylmethyl){[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}methylamine

理论计算性质

JChem

• Acid pKa: 19.792173
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.416993
• LogD (pH = 7.4): 1.7870203
• Log P: 1.7945322
• 摩尔折射率: 106.6107 cm^3
• 极化性: 42.250797 Å^3
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.5
• LOG S: -0.21
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 7