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

• ChemBase编号: 539179
• 分子式: C22H28N4O4S
• 平均质量: 444.54712
• 单一同位素质量: 444.1831264
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(Cc1noc(c1)c1ccccc1)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN(Cc1noc(c1)c1ccccc1)C
• InChI: InChI=1S/C22H28N4O4S/c1-25(14-19-12-21(30-24-19)18-6-4-3-5-7-18)15-20-13-23-22(26(20)10-11-29-2)31(27,28)16-17-8-9-17/h3-7,12-13,17H,8-11,14-16H2,1-2H3
• InChIKey: XQWSOWKLRBOFKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)[(5-phenyl-1,2-oxazol-3-yl)methyl]amine
• IUPAC传统名: {[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)[(5-phenyl-1,2-oxazol-3-yl)methyl]amine
• 别名: 1-[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-methyl-N-[(5-phenyl-3-isoxazolyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0465055
• LogD (pH = 7.4): 2.0873694
• Log P: 2.0879161
• 摩尔折射率: 119.2552 cm^3
• 极化性: 47.653458 Å^3
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.18
• LOG S: -2.14
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 10