4-[2-(dimethylamino)ethyl]-N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)piperazine-1-carboxamide

• ChemBase编号: 566066
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: N1(c2c(OCC1=O)cc(NC(=O)N1CCN(CC1)CCN(C)C)cc2)C
• Canonical SMILES: CN(CCN1CCN(CC1)C(=O)Nc1ccc2c(c1)OCC(=O)N2C)C
• InChI: InChI=1S/C18H27N5O3/c1-20(2)6-7-22-8-10-23(11-9-22)18(25)19-14-4-5-15-16(12-14)26-13-17(24)21(15)3/h4-5,12H,6-11,13H2,1-3H3,(H,19,25)
• InChIKey: QDZJHQPLWOMMPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethylamino)ethyl]-N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-[2-(dimethylamino)ethyl]-N-(4-methyl-3-oxo-2H-1,4-benzoxazin-7-yl)piperazine-1-carboxamide
• 别名: 4-[2-(dimethylamino)ethyl]-N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.14542
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4272528
• LogD (pH = 7.4): -1.8831524
• Log P: -0.16403893
• 摩尔折射率: 101.3433 cm^3
• 极化性: 38.24665 Å^3
• 极化表面积: 68.36 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: 1
• Log P: 0.52
• LOG S: -2.28
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 4