N-[2-(5-methyl-4-{[methyl({[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl})amino]methyl}-1,3-oxazol-2-yl)phenyl]methanesulfonamide

• ChemBase编号: 379947
• 分子式: C24H32N4O3S2
• 平均质量: 488.66588
• 单一同位素质量: 488.1915829
• SMILES: c1(nc(c(o1)C)CN(Cc1sc(cc1)CN1CCCCC1)C)c1c(NS(=O)(=O)C)cccc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccccc1NS(=O)(=O)C)Cc1ccc(s1)CN1CCCCC1
• InChI: InChI=1S/C24H32N4O3S2/c1-18-23(25-24(31-18)21-9-5-6-10-22(21)26-33(3,29)30)17-27(2)15-19-11-12-20(32-19)16-28-13-7-4-8-14-28/h5-6,9-12,26H,4,7-8,13-17H2,1-3H3
• InChIKey: XHRZGVWIOFTPIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methyl-4-{[methyl({[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl})amino]methyl}-1,3-oxazol-2-yl)phenyl]methanesulfonamide
• IUPAC传统名: N-[2-(5-methyl-4-{[methyl({[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl})amino]methyl}-1,3-oxazol-2-yl)phenyl]methanesulfonamide
• 别名: N-(2-{5-methyl-4-[(methyl{[5-(1-piperidinylmethyl)-2-thienyl]methyl}amino)methyl]-1,3-oxazol-2-yl}phenyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 7.5404177
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0425503
• LogD (pH = 7.4): 1.6001112
• Log P: 1.8987362
• 摩尔折射率: 143.6937 cm^3
• 极化性: 52.636765 Å^3
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.58
• LOG S: -3.2
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 8