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

• ChemBase编号: 855966
• 分子式: C19H28N4O4S
• 平均质量: 408.51502
• 单一同位素质量: 408.1831264
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(Cc1onc(c1)C)C)CC1OCCC1
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)CC1CC1)Cc1onc(c1)C
• InChI: InChI=1S/C19H28N4O4S/c1-14-8-18(27-21-14)11-22(2)10-16-9-20-19(28(24,25)13-15-5-6-15)23(16)12-17-4-3-7-26-17/h8-9,15,17H,3-7,10-13H2,1-2H3
• InChIKey: XSNCPTAPGQEJIJ-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)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• IUPAC传统名: {[2-cyclopropylmethanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}(methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• 别名: 1-[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]-N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8736472
• LogD (pH = 7.4): 0.9550111
• Log P: 0.95615363
• 摩尔折射率: 106.4439 cm^3
• 极化性: 41.482075 Å^3
• 极化表面积: 90.46 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: 8
• 质子供体: 0
• Log P: 0.81
• LOG S: -0.95
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 9