4-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 429215
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: N1(C(=O)C2Cc3c(OC2)c(OC)ccc3)CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N1CCN(C(=O)C1)c1ccc(cc1)C
• InChI: InChI=1S/C22H24N2O4/c1-15-6-8-18(9-7-15)24-11-10-23(13-20(24)25)22(26)17-12-16-4-3-5-19(27-2)21(16)28-14-17/h3-9,17H,10-14H2,1-2H3
• InChIKey: KVOZYCJAKYAZHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.305635
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2796698
• LogD (pH = 7.4): 2.2796698
• Log P: 2.2796698
• 摩尔折射率: 105.1465 cm^3
• 极化性: 40.567005 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3