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

• ChemBase编号: 629244
• 分子式: C21H26N4O3S
• 平均质量: 414.52114
• 单一同位素质量: 414.17256171
• SMILES: c1(nc(c(o1)C)CN(C(Cc1cnccc1)C)C)c1c(NS(=O)(=O)C)cccc1
• Canonical SMILES: CC(N(Cc1nc(oc1C)c1ccccc1NS(=O)(=O)C)C)Cc1cccnc1
• InChI: InChI=1S/C21H26N4O3S/c1-15(12-17-8-7-11-22-13-17)25(3)14-20-16(2)28-21(23-20)18-9-5-6-10-19(18)24-29(4,26)27/h5-11,13,15,24H,12,14H2,1-4H3
• InChIKey: ZMISSXQIXPAQMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.411092
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.79289687
• LogD (pH = 7.4): 0.7902805
• Log P: 0.94312227
• 摩尔折射率: 123.3519 cm^3
• 极化性: 44.844322 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.82
• LOG S: -2.16
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7