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

• ChemBase编号: 345324
• 分子式: C20H25N3O5S
• 平均质量: 419.4946
• 单一同位素质量: 419.15149192
• SMILES: c1(nc(c(o1)C)CN(Cc1oc(cc1)COC)C)c1c(NS(=O)(=O)C)cccc1
• Canonical SMILES: COCc1ccc(o1)CN(Cc1nc(oc1C)c1ccccc1NS(=O)(=O)C)C
• InChI: InChI=1S/C20H25N3O5S/c1-14-19(12-23(2)11-15-9-10-16(28-15)13-26-3)21-20(27-14)17-7-5-6-8-18(17)22-29(4,24)25/h5-10,22H,11-13H2,1-4H3
• InChIKey: QQQVYRKULUXIFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-[({[5-(methoxymethyl)furan-2-yl]methyl}(methyl)amino)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)methanesulfonamide
• IUPAC传统名: N-(2-{4-[({[5-(methoxymethyl)furan-2-yl]methyl}(methyl)amino)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)methanesulfonamide
• 别名: N-[2-(4-{[{[5-(methoxymethyl)-2-furyl]methyl}(methyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 7.561481
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1152504
• LogD (pH = 7.4): 0.8203166
• Log P: 0.8350123
• 摩尔折射率: 120.1705 cm^3
• 极化性: 43.40114 Å^3
• 极化表面积: 97.81 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: 7
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.52
• 极化表面积: 97.81 Å^2
• 可自由旋转的化学键: 7