methyl({[1-(2-methylpropyl)-2-(oxolan-2-ylmethanesulfonyl)-1H-imidazol-5-yl]methyl})(2-phenoxyethyl)amine

• ChemBase编号: 487985
• 分子式: C22H33N3O4S
• 平均质量: 435.58012
• 单一同位素质量: 435.21917755
• SMILES: c1(S(=O)(=O)CC2OCCC2)n(c(cn1)CN(CCOc1ccccc1)C)CC(C)C
• Canonical SMILES: CN(Cc1cnc(n1CC(C)C)S(=O)(=O)CC1CCCO1)CCOc1ccccc1
• InChI: InChI=1S/C22H33N3O4S/c1-18(2)15-25-19(16-24(3)11-13-29-20-8-5-4-6-9-20)14-23-22(25)30(26,27)17-21-10-7-12-28-21/h4-6,8-9,14,18,21H,7,10-13,15-17H2,1-3H3
• InChIKey: LVCJDICRTYORJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[1-(2-methylpropyl)-2-(oxolan-2-ylmethanesulfonyl)-1H-imidazol-5-yl]methyl})(2-phenoxyethyl)amine
• IUPAC传统名: methyl({[3-(2-methylpropyl)-2-(oxolan-2-ylmethanesulfonyl)imidazol-4-yl]methyl})(2-phenoxyethyl)amine
• 别名: ({1-isobutyl-2-[(tetrahydro-2-furanylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)methyl(2-phenoxyethyl)amine

理论计算性质

JChem

• Acid pKa: 18.208725
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4068797
• LogD (pH = 7.4): 2.9112089
• Log P: 2.9235394
• 摩尔折射率: 117.8611 cm^3
• 极化性: 46.92622 Å^3
• 极化表面积: 73.66 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: 3.8
• LOG S: -1.54
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 10