{[1-(benzenesulfonyl)-1H-pyrrol-2-yl]methyl}[(dimethyl-1,2-oxazol-4-yl)methyl]methylamine

• ChemBase编号: 670808
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: S(=O)(=O)(n1c(CN(Cc2c(onc2C)C)C)ccc1)c1ccccc1
• Canonical SMILES: CN(Cc1cccn1S(=O)(=O)c1ccccc1)Cc1c(C)noc1C
• InChI: InChI=1S/C18H21N3O3S/c1-14-18(15(2)24-19-14)13-20(3)12-16-8-7-11-21(16)25(22,23)17-9-5-4-6-10-17/h4-11H,12-13H2,1-3H3
• InChIKey: NPVIGPHYVMPADH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(benzenesulfonyl)-1H-pyrrol-2-yl]methyl}[(dimethyl-1,2-oxazol-4-yl)methyl]methylamine
• IUPAC传统名: {[1-(benzenesulfonyl)pyrrol-2-yl]methyl}[(dimethyl-1,2-oxazol-4-yl)methyl]methylamine
• 别名: 1-(3,5-dimethylisoxazol-4-yl)-N-methyl-N-{[1-(phenylsulfonyl)-1H-pyrrol-2-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.754545
• LogD (pH = 7.4): 2.2518153
• Log P: 2.263852
• 摩尔折射率: 98.0531 cm^3
• 极化性: 37.90788 Å^3
• 极化表面积: 68.34 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: 5
• 质子供体: 0
• Log P: 2.68
• LOG S: -3.1
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 5