methyl({[1-(3-methylbutyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl})[1-(1,2-oxazol-3-yl)ethyl]amine

• ChemBase编号: 794378
• 分子式: C18H30N4O3S
• 平均质量: 382.5208
• 单一同位素质量: 382.20386184
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(C(c1nocc1)C)C)CCC(C)C
• Canonical SMILES: CC(CCn1c(cnc1S(=O)(=O)C(C)C)CN(C(c1ccon1)C)C)C
• InChI: InChI=1S/C18H30N4O3S/c1-13(2)7-9-22-16(11-19-18(22)26(23,24)14(3)4)12-21(6)15(5)17-8-10-25-20-17/h8,10-11,13-15H,7,9,12H2,1-6H3
• InChIKey: LQHQBXZNOVWMDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[1-(3-methylbutyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl})[1-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC传统名: methyl({[3-(3-methylbutyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl})[1-(1,2-oxazol-3-yl)ethyl]amine
• 别名: N-{[2-(isopropylsulfonyl)-1-(3-methylbutyl)-1H-imidazol-5-yl]methyl}-1-(3-isoxazolyl)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8629117
• LogD (pH = 7.4): 2.8919592
• Log P: 2.8923426
• 摩尔折射率: 103.2565 cm^3
• 极化性: 40.438774 Å^3
• 极化表面积: 81.23 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: 2.46
• LOG S: -1.06
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 7