8-(5-ethoxy-2-methyl-1-benzofuran-3-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 786231
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: c1(C(=O)N2CC3N(C(=O)CNC3=O)CC2)c(oc2c1cc(cc2)OCC)C
• Canonical SMILES: CCOc1ccc2c(c1)c(c(o2)C)C(=O)N1CCN2C(C1)C(=O)NCC2=O
• InChI: InChI=1S/C19H21N3O5/c1-3-26-12-4-5-15-13(8-12)17(11(2)27-15)19(25)21-6-7-22-14(10-21)18(24)20-9-16(22)23/h4-5,8,14H,3,6-7,9-10H2,1-2H3,(H,20,24)
• InChIKey: AENXVPUWTLGSHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-ethoxy-2-methyl-1-benzofuran-3-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-(5-ethoxy-2-methyl-1-benzofuran-3-carbonyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-[(5-ethoxy-2-methyl-1-benzofuran-3-yl)carbonyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.763616
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28892648
• LogD (pH = 7.4): -0.28909087
• Log P: -0.28892437
• 摩尔折射率: 96.4434 cm^3
• 极化性: 37.570312 Å^3
• 极化表面积: 92.09 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: 1
• Log P: 1.67
• LOG S: -3.33
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 3