{[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}[(4-fluorophenyl)methyl]methylamine

• ChemBase编号: 450860
• 分子式: C21H28FN3O3S
• 平均质量: 421.5287232
• 单一同位素质量: 421.18354099
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(Cc1ccc(F)cc1)C)CC1OCCC1
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)CC1CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H28FN3O3S/c1-24(12-16-6-8-18(22)9-7-16)13-19-11-23-21(29(26,27)15-17-4-5-17)25(19)14-20-3-2-10-28-20/h6-9,11,17,20H,2-5,10,12-15H2,1H3
• InChIKey: GTSDXJHHDAEIKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}[(4-fluorophenyl)methyl]methylamine
• IUPAC传统名: {[2-cyclopropylmethanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}[(4-fluorophenyl)methyl]methylamine
• 别名: 1-[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]-N-(4-fluorobenzyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3285277
• LogD (pH = 7.4): 2.6760929
• Log P: 2.6829388
• 摩尔折射率: 110.7493 cm^3
• 极化性: 43.36184 Å^3
• 极化表面积: 64.43 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: 0
• Log P: 2.71
• LOG S: -1.86
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 9