{[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}(methyl)[(2-methyl-1,3-thiazol-4-yl)methyl]amine

• ChemBase编号: 709759
• 分子式: C19H28N4O3S2
• 平均质量: 424.58062
• 单一同位素质量: 424.16028278
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(Cc1nc(sc1)C)C)CC1OCCC1
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)CC1CC1)Cc1csc(n1)C
• InChI: InChI=1S/C19H28N4O3S2/c1-14-21-16(12-27-14)9-22(2)10-17-8-20-19(28(24,25)13-15-5-6-15)23(17)11-18-4-3-7-26-18/h8,12,15,18H,3-7,9-11,13H2,1-2H3
• InChIKey: ZOEXAFFWRNUJKU-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}(methyl)[(2-methyl-1,3-thiazol-4-yl)methyl]amine
• IUPAC传统名: {[2-cyclopropylmethanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}(methyl)[(2-methyl-1,3-thiazol-4-yl)methyl]amine
• 别名: 1-[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3830904
• LogD (pH = 7.4): 1.4033024
• Log P: 1.4035664
• 摩尔折射率: 109.6598 cm^3
• 极化性: 43.263924 Å^3
• 极化表面积: 77.32 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: 7
• 质子供体: 0
• Log P: 1.41
• LOG S: -1.36
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 9