N-(2-methyl-3-{[1-(thiophen-2-yl)ethyl]carbamoyl}phenyl)furan-2-carboxamide

• ChemBase编号: 829065
• 分子式: C19H18N2O3S
• 平均质量: 354.42282
• 单一同位素质量: 354.10381345
• SMILES: C(=O)(c1c(c(NC(=O)c2occc2)ccc1)C)NC(c1sccc1)C
• Canonical SMILES: CC(c1cccs1)NC(=O)c1cccc(c1C)NC(=O)c1ccco1
• InChI: InChI=1S/C19H18N2O3S/c1-12-14(18(22)20-13(2)17-9-5-11-25-17)6-3-7-15(12)21-19(23)16-8-4-10-24-16/h3-11,13H,1-2H3,(H,20,22)(H,21,23)
• InChIKey: OCFLPSBTVOXNDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-3-{[1-(thiophen-2-yl)ethyl]carbamoyl}phenyl)furan-2-carboxamide
• IUPAC传统名: N-(2-methyl-3-{[1-(thiophen-2-yl)ethyl]carbamoyl}phenyl)furan-2-carboxamide
• 别名: N-[2-methyl-3-({[1-(2-thienyl)ethyl]amino}carbonyl)phenyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 11.002863
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.767043
• LogD (pH = 7.4): 3.7669415
• Log P: 3.7670445
• 摩尔折射率: 98.92 cm^3
• 极化性: 36.35813 Å^3
• 极化表面积: 71.34 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: 3
• 质子供体: 2
• Log P: 3.94
• LOG S: -5.15
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 5