3-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethyl]-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase编号: 645826
• 分子式: C20H28N4O4
• 平均质量: 388.46072
• 单一同位素质量: 388.2110554
• SMILES: N1(C(=O)CC2N(c3cc(C(=O)N(C)C)ccc3OC2)C)C(C(=O)NCC1)(C)C
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)N1CCNC(=O)C1(C)C)C
• InChI: InChI=1S/C20H28N4O4/c1-20(2)19(27)21-8-9-24(20)17(25)11-14-12-28-16-7-6-13(18(26)22(3)4)10-15(16)23(14)5/h6-7,10,14H,8-9,11-12H2,1-5H3,(H,21,27)
• InChIKey: ZYMWIAVXTIPXFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethyl]-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethyl]-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.772484
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.18997873
• LogD (pH = 7.4): 0.18998028
• Log P: 0.18998046
• 摩尔折射率: 105.9641 cm^3
• 极化性: 39.930393 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.11
• LOG S: -2.39
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3