1-(3-chlorophenyl)-4-[2-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-oxoethyl]piperazin-2-one

• ChemBase编号: 832310
• 分子式: C20H20ClN3O3
• 平均质量: 385.8441
• 单一同位素质量: 385.1193192
• SMILES: N1(C(=O)CN2CC(=O)N(c3cc(Cl)ccc3)CC2)c2c(OCC1)cccc2
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1=O)CC(=O)N1CCOc2c1cccc2
• InChI: InChI=1S/C20H20ClN3O3/c21-15-4-3-5-16(12-15)23-9-8-22(13-19(23)25)14-20(26)24-10-11-27-18-7-2-1-6-17(18)24/h1-7,12H,8-11,13-14H2
• InChIKey: ISASRZHHHIQONJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-[2-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-oxoethyl]piperazin-2-one
• IUPAC传统名: 1-(3-chlorophenyl)-4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]piperazin-2-one
• 别名: 1-(3-chlorophenyl)-4-[2-(2,3-dihydro-4H-1,4-benzoxazin-4-yl)-2-oxoethyl]-2-piperazinone

理论计算性质

Provided by Chembridge

• LOG S: -5.31
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 3.86

JChem

• 摩尔折射率: 102.2737 cm^3
• 极化性: 39.68172 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 16.304882
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8200262
• LogD (pH = 7.4): 1.8458561
• Log P: 1.8461956