{[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}(methyl)[(4-methylphenyl)methyl]amine

• ChemBase编号: 596601
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: c1(n(c(cn1)CN(Cc1ccc(cc1)C)C)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C19H27N3O3S/c1-15-6-8-16(9-7-15)12-21(2)13-17-11-20-19(26(3,23)24)22(17)14-18-5-4-10-25-18/h6-9,11,18H,4-5,10,12-14H2,1-3H3
• InChIKey: IGCGRPNLVITPHP-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)[(4-methylphenyl)methyl]amine
• IUPAC传统名: {[2-methanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}(methyl)[(4-methylphenyl)methyl]amine
• 别名: N-methyl-1-(4-methylphenyl)-N-{[2-(methylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 19.310139
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5450387
• LogD (pH = 7.4): 2.106015
• Log P: 2.1208918
• 摩尔折射率: 103.7151 cm^3
• 极化性: 40.640266 Å^3

Provided by Chembridge

• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 2.09
• LOG S: -0.91