methyl[1-(4-methyl-1,3-thiazol-2-yl)ethyl]{[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}amine

• ChemBase编号: 744779
• 分子式: C22H30N4O2S2
• 平均质量: 446.6292
• 单一同位素质量: 446.18101822
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(C(c1nc(cs1)C)C)C)CCc1ccccc1
• Canonical SMILES: CN(C(c1scc(n1)C)C)Cc1cnc(n1CCc1ccccc1)S(=O)(=O)C(C)C
• InChI: InChI=1S/C22H30N4O2S2/c1-16(2)30(27,28)22-23-13-20(26(22)12-11-19-9-7-6-8-10-19)14-25(5)18(4)21-24-17(3)15-29-21/h6-10,13,15-16,18H,11-12,14H2,1-5H3
• InChIKey: SBZUSVFDRNDZKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[1-(4-methyl-1,3-thiazol-2-yl)ethyl]{[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}amine
• IUPAC传统名: methyl[1-(4-methyl-1,3-thiazol-2-yl)ethyl]{[3-(2-phenylethyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl}amine
• 别名: N-{[2-(isopropylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-N-methyl-1-(4-methyl-1,3-thiazol-2-yl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6576447
• LogD (pH = 7.4): 3.7111442
• Log P: 3.711871
• 摩尔折射率: 122.409 cm^3
• 极化性: 47.9638 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: 3.43
• LOG S: -3.99
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 8