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

• ChemBase编号: 781627
• 分子式: C18H23N5O3S2
• 平均质量: 421.53692
• 单一同位素质量: 421.12423162
• SMILES: c1(n(c(cn1)CN(Cc1cc2c(nsn2)cc1)C)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)C)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C18H23N5O3S2/c1-22(10-13-5-6-16-17(8-13)21-27-20-16)11-14-9-19-18(28(2,24)25)23(14)12-15-4-3-7-26-15/h5-6,8-9,15H,3-4,7,10-12H2,1-2H3
• InChIKey: OFSWZXFHWMOPQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzothiadiazol-5-ylmethyl)({[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl})methylamine
• IUPAC传统名: (2,1,3-benzothiadiazol-5-ylmethyl)({[2-methanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl})methylamine
• 别名: (2,1,3-benzothiadiazol-5-ylmethyl)methyl{[2-(methylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}amine

理论计算性质

JChem

• Acid pKa: 19.310139
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.3730143
• LogD (pH = 7.4): 1.7435715
• Log P: 1.7510995
• 摩尔折射率: 109.1563 cm^3
• 极化性: 43.366432 Å^3
• 极化表面积: 90.21 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: 8
• 质子供体: 0
• Log P: 1.43
• LOG S: -0.11
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 6