5-({[(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)carbamoyl]amino}methyl)-N,N-dimethylfuran-2-carboxamide

• ChemBase编号: 665340
• 分子式: C19H22N4O5
• 平均质量: 386.40178
• 单一同位素质量: 386.15901982
• SMILES: N1(C(=O)C(Oc2c1ccc(c2)NC(=O)NCc1oc(C(=O)N(C)C)cc1)C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)OC(C(=O)N2C)C)NCc1ccc(o1)C(=O)N(C)C
• InChI: InChI=1S/C19H22N4O5/c1-11-17(24)23(4)14-7-5-12(9-16(14)27-11)21-19(26)20-10-13-6-8-15(28-13)18(25)22(2)3/h5-9,11H,10H2,1-4H3,(H2,20,21,26)
• InChIKey: ODAXRVFTTGVYIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)carbamoyl]amino}methyl)-N,N-dimethylfuran-2-carboxamide
• IUPAC传统名: 5-({[(2,4-dimethyl-3-oxo-2H-1,4-benzoxazin-7-yl)carbamoyl]amino}methyl)-N,N-dimethylfuran-2-carboxamide
• 别名: 5-[({[(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)amino]carbonyl}amino)methyl]-N,N-dimethyl-2-furamide

理论计算性质

JChem

• Acid pKa: 13.269352
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.31799844
• LogD (pH = 7.4): 0.3179979
• Log P: 0.31799847
• 摩尔折射率: 102.6241 cm^3
• 极化性: 37.939285 Å^3
• 极化表面积: 104.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.82
• 极化表面积: 104.12 Å^2
• 可自由旋转的化学键: 4