5-[({[3-chloro-4-(propan-2-yloxy)phenyl]carbamoyl}amino)methyl]-N,N-dimethylfuran-2-carboxamide

• ChemBase编号: 482388
• 分子式: C18H22ClN3O4
• 平均质量: 379.83798
• 单一同位素质量: 379.12988388
• SMILES: c1(C(=O)N(C)C)oc(cc1)CNC(=O)Nc1cc(c(OC(C)C)cc1)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)OC(C)C)NCc1ccc(o1)C(=O)N(C)C
• InChI: InChI=1S/C18H22ClN3O4/c1-11(2)25-15-7-5-12(9-14(15)19)21-18(24)20-10-13-6-8-16(26-13)17(23)22(3)4/h5-9,11H,10H2,1-4H3,(H2,20,21,24)
• InChIKey: XSTJLSNDGMWTDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({[3-chloro-4-(propan-2-yloxy)phenyl]carbamoyl}amino)methyl]-N,N-dimethylfuran-2-carboxamide
• IUPAC传统名: 5-({[(3-chloro-4-isopropoxyphenyl)carbamoyl]amino}methyl)-N,N-dimethylfuran-2-carboxamide
• 别名: 5-[({[(3-chloro-4-isopropoxyphenyl)amino]carbonyl}amino)methyl]-N,N-dimethyl-2-furamide

理论计算性质

JChem

• Acid pKa: 13.802045
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3235564
• LogD (pH = 7.4): 2.3235562
• Log P: 2.3235564
• 摩尔折射率: 100.6826 cm^3
• 极化性: 37.497402 Å^3
• 极化表面积: 83.81 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: 4
• 质子供体: 2
• Log P: 2.6
• LOG S: -4.19
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 6