ethyl 4-[(4,7-dimethyl-2-oxo-2H-chromen-6-yl)carbamoyl]piperazine-1-carboxylate

• ChemBase编号: 700882
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)Nc1cc2c(oc(=O)cc2C)cc1C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)Nc1cc2c(C)cc(=O)oc2cc1C
• InChI: InChI=1S/C19H23N3O5/c1-4-26-19(25)22-7-5-21(6-8-22)18(24)20-15-11-14-12(2)10-17(23)27-16(14)9-13(15)3/h9-11H,4-8H2,1-3H3,(H,20,24)
• InChIKey: AFDZZWGWDCGOMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4,7-dimethyl-2-oxo-2H-chromen-6-yl)carbamoyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[(4,7-dimethyl-2-oxochromen-6-yl)carbamoyl]piperazine-1-carboxylate
• 别名: ethyl 4-{[(4,7-dimethyl-2-oxo-2H-chromen-6-yl)amino]carbonyl}piperazine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 13.797272
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9978056
• LogD (pH = 7.4): 1.9978055
• Log P: 1.9978056
• 摩尔折射率: 100.8984 cm^3
• 极化性: 37.607494 Å^3
• 极化表面积: 88.18 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: 1.54
• LOG S: -3.24
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 3