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

• ChemBase编号: 837429
• 分子式: C19H27N3O4S
• 平均质量: 393.50038
• 单一同位素质量: 393.17222736
• SMILES: c1(n(c(cn1)CN(CCOc1ccccc1)C)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)C)CCOc1ccccc1
• InChI: InChI=1S/C19H27N3O4S/c1-21(10-12-26-17-7-4-3-5-8-17)14-16-13-20-19(27(2,23)24)22(16)15-18-9-6-11-25-18/h3-5,7-8,13,18H,6,9-12,14-15H2,1-2H3
• InChIKey: JMTABGODMFUPAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}(methyl)(2-phenoxyethyl)amine
• IUPAC传统名: {[2-methanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}(methyl)(2-phenoxyethyl)amine
• 别名: N-methyl-N-{[2-(methylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-2-phenoxyethanamine

理论计算性质

JChem

• Acid pKa: 19.310139
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0109091
• LogD (pH = 7.4): 1.5147375
• Log P: 1.5270469
• 摩尔折射率: 104.6135 cm^3
• 极化性: 41.413624 Å^3
• 极化表面积: 73.66 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: 7
• 质子供体: 0
• Log P: 1.86
• LOG S: -0.26
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 8