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

• ChemBase编号: 407428
• 分子式: C18H30N4O4S
• 平均质量: 398.5202
• 单一同位素质量: 398.19877646
• SMILES: c1(S(=O)(=O)CCC(C)C)n(c(cn1)CN(C(c1nocc1)C)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CCC(C)C)CN(C(c1nocc1)C)C
• InChI: InChI=1S/C18H30N4O4S/c1-14(2)7-11-27(23,24)18-19-12-16(22(18)8-10-25-5)13-21(4)15(3)17-6-9-26-20-17/h6,9,12,14-15H,7-8,10-11,13H2,1-5H3
• InChIKey: DTWFGJNPNKNUOR-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-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC传统名: {[3-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)imidazol-4-yl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• 别名: 1-(3-isoxazolyl)-N-({1-(2-methoxyethyl)-2-[(3-methylbutyl)sulfonyl]-1H-imidazol-5-yl}methyl)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8904917
• LogD (pH = 7.4): 1.9194133
• Log P: 1.9197948
• 摩尔折射率: 105.2156 cm^3
• 极化性: 41.15879 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: 1.41
• LOG S: -0.64
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 9