{[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}(methyl)[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine

• ChemBase编号: 541692
• 分子式: C20H27N5O3S
• 平均质量: 417.52508
• 单一同位素质量: 417.18346075
• SMILES: c1(n(c(cn1)CN(Cc1nc2c([nH]1)c(ccc2)C)C)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)C)Cc1nc2c([nH]1)c(C)ccc2
• InChI: InChI=1S/C20H27N5O3S/c1-14-6-4-8-17-19(14)23-18(22-17)13-24(2)11-15-10-21-20(29(3,26)27)25(15)12-16-7-5-9-28-16/h4,6,8,10,16H,5,7,9,11-13H2,1-3H3,(H,22,23)
• InChIKey: LMIRNIPVYSSWEO-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)[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine
• IUPAC传统名: {[2-methanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}(methyl)[(4-methyl-3H-1,3-benzodiazol-2-yl)methyl]amine
• 别名: N-methyl-1-(7-methyl-1H-benzimidazol-2-yl)-N-{[2-(methylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.864899
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1128081
• LogD (pH = 7.4): 1.4727365
• Log P: 1.4803165
• 摩尔折射率: 111.9526 cm^3
• 极化性: 44.95272 Å^3
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.27
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 6