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

• ChemBase编号: 432627
• 分子式: C20H26N4O3S
• 平均质量: 402.51044
• 单一同位素质量: 402.17256171
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(Cc1nocc1)C)CCc1ccccc1
• Canonical SMILES: CN(Cc1cnc(n1CCc1ccccc1)S(=O)(=O)C(C)C)Cc1nocc1
• InChI: InChI=1S/C20H26N4O3S/c1-16(2)28(25,26)20-21-13-19(15-23(3)14-18-10-12-27-22-18)24(20)11-9-17-7-5-4-6-8-17/h4-8,10,12-13,16H,9,11,14-15H2,1-3H3
• InChIKey: SNQHKUKBOAFCSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(1,2-oxazol-3-ylmethyl){[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}amine
• IUPAC传统名: methyl(1,2-oxazol-3-ylmethyl){[3-(2-phenylethyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl}amine
• 别名: 1-[2-(isopropylsulfonyl)-1-(2-phenylethyl)-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): 2.7094343
• LogD (pH = 7.4): 2.7255845
• Log P: 2.7257946
• 摩尔折射率: 109.708 cm^3
• 极化性: 42.57846 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: 2.26
• LOG S: -1.35
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 8