methyl({[1-(3-methylbutyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl})(2-phenoxyethyl)amine

• ChemBase编号: 595919
• 分子式: C21H33N3O3S
• 平均质量: 407.57002
• 单一同位素质量: 407.22426293
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(CCOc1ccccc1)C)CCC(C)C
• Canonical SMILES: CC(CCn1c(cnc1S(=O)(=O)C(C)C)CN(CCOc1ccccc1)C)C
• InChI: InChI=1S/C21H33N3O3S/c1-17(2)11-12-24-19(15-22-21(24)28(25,26)18(3)4)16-23(5)13-14-27-20-9-7-6-8-10-20/h6-10,15,17-18H,11-14,16H2,1-5H3
• InChIKey: CRTAJYWGAZRSDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[1-(3-methylbutyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl})(2-phenoxyethyl)amine
• IUPAC传统名: methyl({[3-(3-methylbutyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl})(2-phenoxyethyl)amine
• 别名: N-{[2-(isopropylsulfonyl)-1-(3-methylbutyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-phenoxyethanamine

理论计算性质

JChem

• 摩尔折射率: 113.7824 cm^3
• 极化性: 45.11067 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2802677
• LogD (pH = 7.4): 3.7847986
• Log P: 3.7971375

Provided by Chembridge

• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 6
• 质子供体: 0
• Log P: 4.44
• LOG S: -1.76