N-methyl-3-[(4-methylpiperazin-1-yl)sulfonyl]-N-[1-(1,2-oxazol-3-yl)ethyl]-5-phenylbenzamide

• ChemBase编号: 663674
• 分子式: C24H28N4O4S
• 平均质量: 468.56852
• 单一同位素质量: 468.1831264
• SMILES: S(=O)(=O)(c1cc(C(=O)N(C(c2nocc2)C)C)cc(c1)c1ccccc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1cc(cc(c1)C(=O)N(C(c1ccon1)C)C)c1ccccc1
• InChI: InChI=1S/C24H28N4O4S/c1-18(23-9-14-32-25-23)27(3)24(29)21-15-20(19-7-5-4-6-8-19)16-22(17-21)33(30,31)28-12-10-26(2)11-13-28/h4-9,14-18H,10-13H2,1-3H3
• InChIKey: XBTWWJUSWYDJQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[(4-methylpiperazin-1-yl)sulfonyl]-N-[1-(1,2-oxazol-3-yl)ethyl]-5-phenylbenzamide
• IUPAC传统名: N-methyl-3-(4-methylpiperazin-1-ylsulfonyl)-N-[1-(1,2-oxazol-3-yl)ethyl]-5-phenylbenzamide
• 别名: N-[1-(3-isoxazolyl)ethyl]-N-methyl-5-[(4-methyl-1-piperazinyl)sulfonyl]-3-biphenylcarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9806561
• LogD (pH = 7.4): 2.543265
• Log P: 2.5582206
• 摩尔折射率: 128.0937 cm^3
• 极化性: 50.48039 Å^3
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.68
• LOG S: -3.08
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 5