1-{1-azabicyclo[2.2.2]octan-3-yl}-3-(8-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea

• ChemBase编号: 682911
• 分子式: C16H19ClN4O3
• 平均质量: 350.80006
• 单一同位素质量: 350.11456817
• SMILES: c12c(OCC(=O)N1)c(cc(c2)NC(=O)NC1CN2CCC1CC2)Cl
• Canonical SMILES: O=C(NC1CN2CCC1CC2)Nc1cc(Cl)c2c(c1)NC(=O)CO2
• InChI: InChI=1S/C16H19ClN4O3/c17-11-5-10(6-12-15(11)24-8-14(22)19-12)18-16(23)20-13-7-21-3-1-9(13)2-4-21/h5-6,9,13H,1-4,7-8H2,(H,19,22)(H2,18,20,23)
• InChIKey: BOFMBENHUJZWRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-azabicyclo[2.2.2]octan-3-yl}-3-(8-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea
• IUPAC传统名: 1-{1-azabicyclo[2.2.2]octan-3-yl}-3-(8-chloro-3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)urea
• 别名: N-1-azabicyclo[2.2.2]oct-3-yl-N'-(8-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea

理论计算性质

JChem

• Acid pKa: 11.357795
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.621013
• LogD (pH = 7.4): 0.14485182
• Log P: 0.8621485
• 摩尔折射率: 92.0366 cm^3
• 极化性: 34.271786 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.95
• LOG S: -3.42
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 2