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

• ChemBase编号: 587451
• 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(Cc1onc(c1)C)C)CCC(C)C
• Canonical SMILES: CC(CCn1c(cnc1S(=O)(=O)C(C)C)CN(Cc1onc(c1)C)C)C
• InChI: InChI=1S/C18H30N4O3S/c1-13(2)7-8-22-16(10-19-18(22)26(23,24)14(3)4)11-21(6)12-17-9-15(5)20-25-17/h9-10,13-14H,7-8,11-12H2,1-6H3
• InChIKey: YAKMNMDRAPGPEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2105558
• LogD (pH = 7.4): 2.2923288
• Log P: 2.2934775
• 摩尔折射率: 103.7538 cm^3
• 极化性: 40.36115 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: 2.42
• LOG S: -1.26
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 7