methyl 2-{1-[(6,7-dimethyl-2-oxo-2H-chromen-4-yl)methyl]-3-oxopiperazin-2-yl}acetate

• ChemBase编号: 418461
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)C)C)CN1C(C(=O)NCC1)CC(=O)OC
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1Cc1cc(=O)oc2c1cc(C)c(c2)C
• InChI: InChI=1S/C19H22N2O5/c1-11-6-14-13(8-18(23)26-16(14)7-12(11)2)10-21-5-4-20-19(24)15(21)9-17(22)25-3/h6-8,15H,4-5,9-10H2,1-3H3,(H,20,24)
• InChIKey: SEQCYOLQPWJTAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{1-[(6,7-dimethyl-2-oxo-2H-chromen-4-yl)methyl]-3-oxopiperazin-2-yl}acetate
• IUPAC传统名: methyl 2-{1-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-3-oxopiperazin-2-yl}acetate
• 别名: methyl {1-[(6,7-dimethyl-2-oxo-2H-chromen-4-yl)methyl]-3-oxopiperazin-2-yl}acetate

理论计算性质

JChem

• Acid pKa: 13.7110195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.170647
• LogD (pH = 7.4): 1.3311266
• Log P: 1.3336105
• 摩尔折射率: 95.5474 cm^3
• 极化性: 36.768703 Å^3
• 极化表面积: 84.94 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: 6
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.6
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 5