N-(3-cyanothiophen-2-yl)-4-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}benzamide

• ChemBase编号: 791157
• 分子式: C18H16N4O2S
• 平均质量: 352.41024
• 单一同位素质量: 352.09939677
• SMILES: c1(c(C#N)ccs1)NC(=O)c1ccc(CN(Cc2oncc2)C)cc1
• Canonical SMILES: N#Cc1ccsc1NC(=O)c1ccc(cc1)CN(Cc1ccno1)C
• InChI: InChI=1S/C18H16N4O2S/c1-22(12-16-6-8-20-24-16)11-13-2-4-14(5-3-13)17(23)21-18-15(10-19)7-9-25-18/h2-9H,11-12H2,1H3,(H,21,23)
• InChIKey: XAIBJDMJYCLREQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyanothiophen-2-yl)-4-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}benzamide
• IUPAC传统名: N-(3-cyanothiophen-2-yl)-4-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}benzamide
• 别名: N-(3-cyano-2-thienyl)-4-{[(isoxazol-5-ylmethyl)(methyl)amino]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 11.219623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0991412
• LogD (pH = 7.4): 2.598682
• Log P: 2.8180811
• 摩尔折射率: 98.0536 cm^3
• 极化性: 36.078835 Å^3
• 极化表面积: 82.16 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: 1
• Log P: 1.3
• LOG S: -3.15
• 极化表面积: 82.16 Å^2
• 可自由旋转的化学键: 6