4-{5-[(dimethylamino)methyl]furan-2-carbonyl}-1-[(3-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 710786
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: N1(C(=O)c2oc(cc2)CN(C)C)CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)c1ccc(o1)CN(C)C
• InChI: InChI=1S/C20H25N3O4/c1-21(2)13-17-7-8-18(27-17)20(25)23-10-9-22(19(24)14-23)12-15-5-4-6-16(11-15)26-3/h4-8,11H,9-10,12-14H2,1-3H3
• InChIKey: QYUFCDGWQXBOEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(dimethylamino)methyl]furan-2-carbonyl}-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-{5-[(dimethylamino)methyl]furan-2-carbonyl}-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• 别名: 4-{5-[(dimethylamino)methyl]-2-furoyl}-1-(3-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.401457
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3446318
• LogD (pH = 7.4): 0.31662577
• Log P: 0.7065525
• 摩尔折射率: 102.5479 cm^3
• 极化性: 38.9002 Å^3
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.57
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 6