[(5-fluoro-1H-indol-2-yl)methyl](methyl){[1-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)-1H-imidazol-5-yl]methyl}amine

• ChemBase编号: 369670
• 分子式: C22H29FN4O3S
• 平均质量: 448.5540632
• 单一同位素质量: 448.19444003
• SMILES: c1(n(c(cn1)CN(Cc1[nH]c2c(c1)cc(cc2)F)C)CC1OCCC1)S(=O)(=O)CCC
• Canonical SMILES: CCCS(=O)(=O)c1ncc(n1CC1CCCO1)CN(Cc1cc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C22H29FN4O3S/c1-3-9-31(28,29)22-24-12-19(27(22)15-20-5-4-8-30-20)14-26(2)13-18-11-16-10-17(23)6-7-21(16)25-18/h6-7,10-12,20,25H,3-5,8-9,13-15H2,1-2H3
• InChIKey: SRHHXHZBQWQVKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-fluoro-1H-indol-2-yl)methyl](methyl){[1-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)-1H-imidazol-5-yl]methyl}amine
• IUPAC传统名: [(5-fluoro-1H-indol-2-yl)methyl](methyl){[3-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)imidazol-4-yl]methyl}amine
• 别名: 1-(5-fluoro-1H-indol-2-yl)-N-methyl-N-{[2-(propylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 15.73342
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.455431
• LogD (pH = 7.4): 2.7938695
• Log P: 2.800455
• 摩尔折射率: 119.0439 cm^3
• 极化性: 47.41877 Å^3
• 极化表面积: 80.22 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: 6
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.37
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 7