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

• ChemBase编号: 541123
• 分子式: C17H28N4O4S
• 平均质量: 384.49362
• 单一同位素质量: 384.1831264
• SMILES: c1(S(=O)(=O)CCC(C)C)n(c(cn1)CN(Cc1oncc1)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CCC(C)C)CN(Cc1ccno1)C
• InChI: InChI=1S/C17H28N4O4S/c1-14(2)6-10-26(22,23)17-18-11-15(21(17)8-9-24-4)12-20(3)13-16-5-7-19-25-16/h5,7,11,14H,6,8-10,12-13H2,1-4H3
• InChIKey: UBFHZQVACYAAOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)(1,2-oxazol-5-ylmethyl)amine
• IUPAC传统名: {[3-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)imidazol-4-yl]methyl}(methyl)(1,2-oxazol-5-ylmethyl)amine
• 别名: (5-isoxazolylmethyl)({1-(2-methoxyethyl)-2-[(3-methylbutyl)sulfonyl]-1H-imidazol-5-yl}methyl)methylamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1076003
• LogD (pH = 7.4): 1.1884255
• Log P: 1.1895597
• 摩尔折射率: 101.1214 cm^3
• 极化性: 39.32665 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: 1.1
• LOG S: -0.39
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 9