5-[({[2-(butan-2-yl)phenyl]carbamoyl}amino)methyl]-N,N-dimethylfuran-2-carboxamide

• ChemBase编号: 542549
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(C(=O)N(C)C)oc(cc1)CNC(=O)Nc1c(C(CC)C)cccc1
• Canonical SMILES: CCC(c1ccccc1NC(=O)NCc1ccc(o1)C(=O)N(C)C)C
• InChI: InChI=1S/C19H25N3O3/c1-5-13(2)15-8-6-7-9-16(15)21-19(24)20-12-14-10-11-17(25-14)18(23)22(3)4/h6-11,13H,5,12H2,1-4H3,(H2,20,21,24)
• InChIKey: NQWOLIODOMUGBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({[2-(butan-2-yl)phenyl]carbamoyl}amino)methyl]-N,N-dimethylfuran-2-carboxamide
• IUPAC传统名: N,N-dimethyl-5-[({[2-(sec-butyl)phenyl]carbamoyl}amino)methyl]furan-2-carboxamide
• 别名: 5-[({[(2-sec-butylphenyl)amino]carbonyl}amino)methyl]-N,N-dimethyl-2-furamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.7933776
• Log P: 2.7933779
• 摩尔折射率: 99.039 cm^3
• 极化性: 36.620438 Å^3
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.571471
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7933779

Provided by Chembridge

• Log P: 2.94
• LOG S: -4.21
• 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