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

• ChemBase编号: 830383
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCCC(=O)N)C
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)NCCC(=O)N)C
• InChI: InChI=1S/C17H24N4O4/c1-20(2)17(24)11-4-5-14-13(8-11)21(3)12(10-25-14)9-16(23)19-7-6-15(18)22/h4-5,8,12H,6-7,9-10H2,1-3H3,(H2,18,22)(H,19,23)
• InChIKey: MDWXZJLELISYDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2-carbamoylethyl)carbamoyl]methyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-{[(2-carbamoylethyl)carbamoyl]methyl}-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-{2-[(3-amino-3-oxopropyl)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: 15.056839
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.85036576
• LogD (pH = 7.4): -0.85036415
• Log P: -0.8503641
• 摩尔折射率: 93.6319 cm^3
• 极化性: 35.151176 Å^3
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.9
• LOG S: -1.43
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 6