({1-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)-1H-imidazol-5-yl}methyl)(methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine

• ChemBase编号: 622491
• 分子式: C19H24FN5O3S
• 平均质量: 421.4889632
• 单一同位素质量: 421.15838887
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(Cc1nonc1C)C)Cc1c(F)cccc1
• Canonical SMILES: CN(Cc1cnc(n1Cc1ccccc1F)S(=O)(=O)C(C)C)Cc1nonc1C
• InChI: InChI=1S/C19H24FN5O3S/c1-13(2)29(26,27)19-21-9-16(11-24(4)12-18-14(3)22-28-23-18)25(19)10-15-7-5-6-8-17(15)20/h5-9,13H,10-12H2,1-4H3
• InChIKey: DYYQEHYIYRSIGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)-1H-imidazol-5-yl}methyl)(methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine
• IUPAC传统名: ({3-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)imidazol-4-yl}methyl)(methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine
• 别名: 1-[1-(2-fluorobenzyl)-2-(isopropylsulfonyl)-1H-imidazol-5-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9238427
• LogD (pH = 7.4): 1.9353564
• Log P: 1.9355053
• 摩尔折射率: 108.6895 cm^3
• 极化性: 41.45437 Å^3
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.33
• LOG S: -1.09
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 7