3-({[(dimethylcarbamoyl)methyl]carbamoyl}methyl)-N-(2-methoxyethyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase编号: 861238
• 分子式: C19H28N4O5
• 平均质量: 392.44942
• 单一同位素质量: 392.20597002
• SMILES: N1(c2cc(C(=O)NCCOC)ccc2OCC1CC(=O)NCC(=O)N(C)C)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)NCC(=O)N(C)C
• InChI: InChI=1S/C19H28N4O5/c1-22(2)18(25)11-21-17(24)10-14-12-28-16-6-5-13(9-15(16)23(14)3)19(26)20-7-8-27-4/h5-6,9,14H,7-8,10-12H2,1-4H3,(H,20,26)(H,21,24)
• InChIKey: FNUKSKQLNXBLEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(dimethylcarbamoyl)methyl]carbamoyl}methyl)-N-(2-methoxyethyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-{[(dimethylcarbamoyl)methylcarbamoyl]methyl}-N-(2-methoxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-(2-{[2-(dimethylamino)-2-oxoethyl]amino}-2-oxoethyl)-N-(2-methoxyethyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.63966
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.910678
• LogD (pH = 7.4): -0.9106785
• Log P: -0.9106763
• 摩尔折射率: 104.8727 cm^3
• 极化性: 39.543304 Å^3
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -3.08
• LOG S: -0.74
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 8