methyl 2-[4-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-2-oxopiperazin-1-yl]acetate

• ChemBase编号: 656556
• 分子式: C18H22N2O6
• 平均质量: 362.37708
• 单一同位素质量: 362.14778643
• SMILES: N1(C(=O)C2Cc3c(OC2)ccc(c3)OC)CC(=O)N(CC(=O)OC)CC1
• Canonical SMILES: COC(=O)CN1CCN(CC1=O)C(=O)C1COc2c(C1)cc(cc2)OC
• InChI: InChI=1S/C18H22N2O6/c1-24-14-3-4-15-12(8-14)7-13(11-26-15)18(23)20-6-5-19(16(21)9-20)10-17(22)25-2/h3-4,8,13H,5-7,9-11H2,1-2H3
• InChIKey: NOQFTBISVBSYLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-2-oxopiperazin-1-yl]acetate
• IUPAC传统名: methyl 2-[4-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-2-oxopiperazin-1-yl]acetate
• 别名: methyl {4-[(6-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]-2-oxo-1-piperazinyl}acetate

理论计算性质

JChem

• Acid pKa: 19.360584
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.26783282
• LogD (pH = 7.4): -0.26783282
• Log P: -0.26783282
• 摩尔折射率: 91.1814 cm^3
• 极化性: 35.609894 Å^3
• 极化表面积: 85.38 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: 0
• Log P: 2.65
• LOG S: -0.15
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 3