{[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine

• ChemBase编号: 360603
• 分子式: C18H28N4O3S2
• 平均质量: 412.56992
• 单一同位素质量: 412.16028278
• SMILES: c1(n(c(cn1)CN(Cc1nc2c(s1)CCCC2)C)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN(Cc1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C18H28N4O3S2/c1-4-27(23,24)18-19-11-14(22(18)9-10-25-3)12-21(2)13-17-20-15-7-5-6-8-16(15)26-17/h11H,4-10,12-13H2,1-3H3
• InChIKey: FPVRFLZJHAFILJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• IUPAC传统名: {[2-(ethanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• 别名: 1-[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 19.792173
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.801304
• LogD (pH = 7.4): 1.8409424
• Log P: 1.8414719
• 摩尔折射率: 107.6602 cm^3
• 极化性: 42.070644 Å^3
• 极化表面积: 77.32 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: 7
• 质子供体: 0
• Log P: 1.58
• LOG S: -1.29
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 7