N,N-dimethyl-5-[({[2-(propan-2-yl)-1H-1,3-benzodiazol-5-yl]carbamoyl}amino)methyl]furan-2-carboxamide

• ChemBase编号: 588672
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1c([nH]c2c1cc(NC(=O)NCc1oc(C(=O)N(C)C)cc1)cc2)C(C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)nc([nH]2)C(C)C)NCc1ccc(o1)C(=O)N(C)C
• InChI: InChI=1S/C19H23N5O3/c1-11(2)17-22-14-7-5-12(9-15(14)23-17)21-19(26)20-10-13-6-8-16(27-13)18(25)24(3)4/h5-9,11H,10H2,1-4H3,(H,22,23)(H2,20,21,26)
• InChIKey: IFCDLZVZNZKPAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-[({[2-(propan-2-yl)-1H-1,3-benzodiazol-5-yl]carbamoyl}amino)methyl]furan-2-carboxamide
• IUPAC传统名: 5-({[(2-isopropyl-1H-1,3-benzodiazol-5-yl)carbamoyl]amino}methyl)-N,N-dimethylfuran-2-carboxamide
• 别名: 5-[({[(2-isopropyl-1H-benzimidazol-5-yl)amino]carbonyl}amino)methyl]-N,N-dimethyl-2-furamide

理论计算性质

JChem

• Acid pKa: 12.342308
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.1706761
• LogD (pH = 7.4): 1.739476
• Log P: 1.7566451
• 摩尔折射率: 102.7998 cm^3
• 极化性: 39.090603 Å^3
• 极化表面积: 103.26 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: 4
• 质子供体: 3
• Log P: 1.31
• LOG S: -3.01
• 极化表面积: 103.26 Å^2
• 可自由旋转的化学键: 5