5-tert-butyl-4-{[4-(2-methoxyphenyl)-3-oxopiperazin-1-yl]methyl}furan-2-carboxamide

• ChemBase编号: 629618
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: c1(c(oc(c1)C(=O)N)C(C)(C)C)CN1CC(=O)N(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)Cc1cc(oc1C(C)(C)C)C(=O)N
• InChI: InChI=1S/C21H27N3O4/c1-21(2,3)19-14(11-17(28-19)20(22)26)12-23-9-10-24(18(25)13-23)15-7-5-6-8-16(15)27-4/h5-8,11H,9-10,12-13H2,1-4H3,(H2,22,26)
• InChIKey: LQARZJAHIBSXEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-4-{[4-(2-methoxyphenyl)-3-oxopiperazin-1-yl]methyl}furan-2-carboxamide
• IUPAC传统名: 5-tert-butyl-4-{[4-(2-methoxyphenyl)-3-oxopiperazin-1-yl]methyl}furan-2-carboxamide
• 别名: 5-tert-butyl-4-{[4-(2-methoxyphenyl)-3-oxo-1-piperazinyl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.728021
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5581479
• LogD (pH = 7.4): 1.7349505
• Log P: 1.737742
• 摩尔折射率: 106.5854 cm^3
• 极化性: 40.652252 Å^3
• 极化表面积: 89.01 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: 1
• Log P: 2.23
• LOG S: -3.92
• 极化表面积: 89.01 Å^2
• 可自由旋转的化学键: 6