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

• ChemBase编号: 718241
• 分子式: C22H24N4O3S
• 平均质量: 424.51596
• 单一同位素质量: 424.15691165
• SMILES: c1(nc(c(o1)C)CN(Cc1c[nH]c2c1cccc2)C)c1c(NS(=O)(=O)C)cccc1
• Canonical SMILES: CN(Cc1c[nH]c2c1cccc2)Cc1nc(oc1C)c1ccccc1NS(=O)(=O)C
• InChI: InChI=1S/C22H24N4O3S/c1-15-21(14-26(2)13-16-12-23-19-10-6-4-8-17(16)19)24-22(29-15)18-9-5-7-11-20(18)25-30(3,27)28/h4-12,23,25H,13-14H2,1-3H3
• InChIKey: YQRMGNMDLFHCIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.279553
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2043117
• LogD (pH = 7.4): 1.6919657
• Log P: 1.7159128
• 摩尔折射率: 127.4215 cm^3
• 极化性: 47.338245 Å^3
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.67
• LOG S: -3.54
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 6