{[1-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)[(2-methyl-1,3-thiazol-4-yl)methyl]amine

• ChemBase编号: 382622
• 分子式: C18H30N4O3S2
• 平均质量: 414.5858
• 单一同位素质量: 414.17593284
• SMILES: c1(S(=O)(=O)CCC(C)C)n(c(cn1)CN(Cc1nc(sc1)C)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CCC(C)C)CN(Cc1csc(n1)C)C
• InChI: InChI=1S/C18H30N4O3S2/c1-14(2)6-9-27(23,24)18-19-10-17(22(18)7-8-25-5)12-21(4)11-16-13-26-15(3)20-16/h10,13-14H,6-9,11-12H2,1-5H3
• InChIKey: PTFAXQYGUZNBGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)[(2-methyl-1,3-thiazol-4-yl)methyl]amine
• IUPAC传统名: {[3-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)imidazol-4-yl]methyl}(methyl)[(2-methyl-1,3-thiazol-4-yl)methyl]amine
• 别名: ({1-(2-methoxyethyl)-2-[(3-methylbutyl)sulfonyl]-1H-imidazol-5-yl}methyl)methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7478453
• LogD (pH = 7.4): 1.7680784
• Log P: 1.7683426
• 摩尔折射率: 108.9288 cm^3
• 极化性: 42.864887 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.96
• LOG S: -1.51
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 9