{[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}(methyl)[(3-methyl-1H-indol-2-yl)methyl]amine

• ChemBase编号: 823864
• 分子式: C21H28N4O3S
• 平均质量: 416.53702
• 单一同位素质量: 416.18821178
• SMILES: c1(n(c(cn1)CN(Cc1[nH]c2c(c1C)cccc2)C)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)C)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C21H28N4O3S/c1-15-18-8-4-5-9-19(18)23-20(15)14-24(2)12-16-11-22-21(29(3,26)27)25(16)13-17-7-6-10-28-17/h4-5,8-9,11,17,23H,6-7,10,12-14H2,1-3H3
• InChIKey: NACDOBGKUFHCHT-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)[(3-methyl-1H-indol-2-yl)methyl]amine
• IUPAC传统名: {[2-methanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}(methyl)[(3-methyl-1H-indol-2-yl)methyl]amine
• 别名: N-methyl-1-(3-methyl-1H-indol-2-yl)-N-{[2-(methylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 16.76541
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7270464
• LogD (pH = 7.4): 2.1310654
• Log P: 2.1396549
• 摩尔折射率: 114.6791 cm^3
• 极化性: 45.832947 Å^3
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.63
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 6