[1-(dimethyl-1,3-thiazol-4-yl)ethyl]({[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl})methylamine

• ChemBase编号: 433757
• 分子式: C22H30N4O2S2
• 平均质量: 446.6292
• 单一同位素质量: 446.18101822
• SMILES: c1(n(c(cn1)CN(C(c1nc(sc1C)C)C)C)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCc1ccccc1)CN(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C22H30N4O2S2/c1-6-30(27,28)22-23-14-20(26(22)13-12-19-10-8-7-9-11-19)15-25(5)16(2)21-17(3)29-18(4)24-21/h7-11,14,16H,6,12-13,15H2,1-5H3
• InChIKey: IYWOUKLQRJMQTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl]({[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl})methylamine
• IUPAC传统名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl]({[2-(ethanesulfonyl)-3-(2-phenylethyl)imidazol-4-yl]methyl})methylamine
• 别名: 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-{[2-(ethylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-N-methylethanamine

理论计算性质

JChem

• Acid pKa: 19.793058
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7289197
• LogD (pH = 7.4): 3.7881572
• Log P: 3.7889674
• 摩尔折射率: 123.1295 cm^3
• 极化性: 47.88403 Å^3
• 极化表面积: 68.09 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: 6
• 质子供体: 0
• Log P: 3.57
• LOG S: -3.09
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 8