8-chloro-6-{2-[4-(3-hydroxyprop-1-yn-1-yl)phenyl]-1H-imidazol-1-yl}-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 820469
• 分子式: C20H14ClN3O3
• 平均质量: 379.79646
• 单一同位素质量: 379.072369
• SMILES: n1(c(ncc1)c1ccc(C#CCO)cc1)c1cc2c(OCC(=O)N2)c(c1)Cl
• Canonical SMILES: OCC#Cc1ccc(cc1)c1nccn1c1cc(Cl)c2c(c1)NC(=O)CO2
• InChI: InChI=1S/C20H14ClN3O3/c21-16-10-15(11-17-19(16)27-12-18(26)23-17)24-8-7-22-20(24)14-5-3-13(4-6-14)2-1-9-25/h3-8,10-11,25H,9,12H2,(H,23,26)
• InChIKey: UBBLMDMWNZHIBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-6-{2-[4-(3-hydroxyprop-1-yn-1-yl)phenyl]-1H-imidazol-1-yl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 8-chloro-6-{2-[4-(3-hydroxyprop-1-yn-1-yl)phenyl]imidazol-1-yl}-2,4-dihydro-1,4-benzoxazin-3-one
• 别名: 8-chloro-6-{2-[4-(3-hydroxyprop-1-yn-1-yl)phenyl]-1H-imidazol-1-yl}-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 11.38906
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.411644
• LogD (pH = 7.4): 2.8417127
• Log P: 2.8530877
• 摩尔折射率: 121.1277 cm^3
• 极化性: 39.4316 Å^3
• 极化表面积: 76.38 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: 4
• 质子供体: 2
• Log P: 3.76
• LOG S: -5.18
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4