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

• ChemBase编号: 839744
• 分子式: C17H28N4O3S
• 平均质量: 368.49422
• 单一同位素质量: 368.18821178
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(Cc1nocc1)C)CCC(C)C
• Canonical SMILES: CC(CCn1c(cnc1S(=O)(=O)C(C)C)CN(Cc1ccon1)C)C
• InChI: InChI=1S/C17H28N4O3S/c1-13(2)6-8-21-16(10-18-17(21)25(22,23)14(3)4)12-20(5)11-15-7-9-24-19-15/h7,9-10,13-14H,6,8,11-12H2,1-5H3
• InChIKey: NCJBKXYHAMRPCM-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})(1,2-oxazol-3-ylmethyl)amine
• IUPAC传统名: methyl({[3-(3-methylbutyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl})(1,2-oxazol-3-ylmethyl)amine
• 别名: 1-[2-(isopropylsulfonyl)-1-(3-methylbutyl)-1H-imidazol-5-yl]-N-(3-isoxazolylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3072023
• LogD (pH = 7.4): 2.323368
• Log P: 2.3235781
• 摩尔折射率: 98.7626 cm^3
• 极化性: 38.60369 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: 2.15
• LOG S: -0.33
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 7