N,N-dimethyl-5-[({[2-(propan-2-ylsulfanyl)phenyl]carbamoyl}amino)methyl]furan-2-carboxamide

• ChemBase编号: 828166
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: c1(C(=O)N(C)C)oc(cc1)CNC(=O)Nc1c(SC(C)C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1SC(C)C)NCc1ccc(o1)C(=O)N(C)C
• InChI: InChI=1S/C18H23N3O3S/c1-12(2)25-16-8-6-5-7-14(16)20-18(23)19-11-13-9-10-15(24-13)17(22)21(3)4/h5-10,12H,11H2,1-4H3,(H2,19,20,23)
• InChIKey: QAQJLTKVWRFIFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-[({[2-(propan-2-ylsulfanyl)phenyl]carbamoyl}amino)methyl]furan-2-carboxamide
• IUPAC传统名: 5-[({[2-(isopropylsulfanyl)phenyl]carbamoyl}amino)methyl]-N,N-dimethylfuran-2-carboxamide
• 别名: 5-{[({[2-(isopropylthio)phenyl]amino}carbonyl)amino]methyl}-N,N-dimethyl-2-furamide

理论计算性质

Provided by Chembridge

• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.73

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.539503
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2978442
• LogD (pH = 7.4): 2.2978413
• Log P: 2.2978442
• 摩尔折射率: 102.2719 cm^3
• 极化性: 37.91128 Å^3
• 极化表面积: 74.58 Å^2