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

• ChemBase编号: 561512
• 分子式: C16H22N4O4
• 平均质量: 334.37028
• 单一同位素质量: 334.1641052
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCC(=O)N)C
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)NCC(=O)N)C
• InChI: InChI=1S/C16H22N4O4/c1-19(2)16(23)10-4-5-13-12(6-10)20(3)11(9-24-13)7-15(22)18-8-14(17)21/h4-6,11H,7-9H2,1-3H3,(H2,17,21)(H,18,22)
• InChIKey: DHUVTJRMMDPCOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.447562
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0873785
• LogD (pH = 7.4): -1.0873803
• Log P: -1.0873768
• 摩尔折射率: 88.9325 cm^3
• 极化性: 33.32165 Å^3
• 极化表面积: 104.97 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: 2
• Log P: -1.63
• LOG S: -1.56
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 5