8-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 459509
• 分子式: C19H22N4O5
• 平均质量: 386.40178
• 单一同位素质量: 386.15901982
• SMILES: c1(nc(oc1)COc1ccc(cc1)OC)C(=O)N1CC2N(CC1)CCNC2=O
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)N1CCN2C(C1)C(=O)NCC2
• InChI: InChI=1S/C19H22N4O5/c1-26-13-2-4-14(5-3-13)27-12-17-21-15(11-28-17)19(25)23-9-8-22-7-6-20-18(24)16(22)10-23/h2-5,11,16H,6-10,12H2,1H3,(H,20,24)
• InChIKey: ZELOXGIGDWKSER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• 别名: 8-({2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 13.077788
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.1651557
• LogD (pH = 7.4): -0.13683023
• Log P: -0.13645533
• 摩尔折射率: 98.7631 cm^3
• 极化性: 38.04688 Å^3
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.78
• LOG S: -1.81
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 5