3-(8-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1-{[4-(dimethylamino)oxan-4-yl]methyl}urea

• ChemBase编号: 388802
• 分子式: C17H23ClN4O4
• 平均质量: 382.84192
• 单一同位素质量: 382.14078292
• SMILES: c12c(OCC(=O)N1)c(cc(c2)NC(=O)NCC1(N(C)C)CCOCC1)Cl
• Canonical SMILES: O=C(Nc1cc(Cl)c2c(c1)NC(=O)CO2)NCC1(CCOCC1)N(C)C
• InChI: InChI=1S/C17H23ClN4O4/c1-22(2)17(3-5-25-6-4-17)10-19-16(24)20-11-7-12(18)15-13(8-11)21-14(23)9-26-15/h7-8H,3-6,9-10H2,1-2H3,(H,21,23)(H2,19,20,24)
• InChIKey: BVJBASCKEPBVJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(8-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1-{[4-(dimethylamino)oxan-4-yl]methyl}urea
• IUPAC传统名: 3-(8-chloro-3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)-1-{[4-(dimethylamino)oxan-4-yl]methyl}urea
• 别名: N-(8-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N'-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 11.360174
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.859851
• LogD (pH = 7.4): -1.318203
• Log P: 0.39009884
• 摩尔折射率: 100.4505 cm^3
• 极化性: 37.548195 Å^3
• 极化表面积: 91.93 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: 3
• Log P: 1.37
• LOG S: -3.16
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 4