3-(8-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1-(1,4-oxazepan-6-ylmethyl)urea

• ChemBase编号: 701632
• 分子式: C15H19ClN4O4
• 平均质量: 354.78876
• 单一同位素质量: 354.10948279
• SMILES: c12c(OCC(=O)N1)c(cc(c2)NC(=O)NCC1CNCCOC1)Cl
• Canonical SMILES: O=C(Nc1cc(Cl)c2c(c1)NC(=O)CO2)NCC1CNCCOC1
• InChI: InChI=1S/C15H19ClN4O4/c16-11-3-10(4-12-14(11)24-8-13(21)20-12)19-15(22)18-6-9-5-17-1-2-23-7-9/h3-4,9,17H,1-2,5-8H2,(H,20,21)(H2,18,19,22)
• InChIKey: XSRFWQPPDQQPLO-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-(1,4-oxazepan-6-ylmethyl)urea
• IUPAC传统名: 3-(8-chloro-3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)-1-(1,4-oxazepan-6-ylmethyl)urea
• 别名: N-(8-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N'-(1,4-oxazepan-6-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 11.364988
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -3.2259183
• LogD (pH = 7.4): -2.190353
• Log P: -0.20025966
• 摩尔折射率: 90.4226 cm^3
• 极化性: 33.896446 Å^3
• 极化表面积: 100.72 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: 5
• 质子供体: 4
• Log P: 0.42
• LOG S: -2.15
• 极化表面积: 100.72 Å^2
• 可自由旋转的化学键: 3