N-cyclopropyl-1-[5-(3-methoxyphenyl)furan-2-carbonyl]piperazine-2-carboxamide

• ChemBase编号: 662115
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: N1(C(=O)c2oc(cc2)c2cc(OC)ccc2)C(C(=O)NC2CC2)CNCC1
• Canonical SMILES: COc1cccc(c1)c1ccc(o1)C(=O)N1CCNCC1C(=O)NC1CC1
• InChI: InChI=1S/C20H23N3O4/c1-26-15-4-2-3-13(11-15)17-7-8-18(27-17)20(25)23-10-9-21-12-16(23)19(24)22-14-5-6-14/h2-4,7-8,11,14,16,21H,5-6,9-10,12H2,1H3,(H,22,24)
• InChIKey: HYDNGXYIZDZEIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[5-(3-methoxyphenyl)furan-2-carbonyl]piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[5-(3-methoxyphenyl)furan-2-carbonyl]piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-[5-(3-methoxyphenyl)-2-furoyl]-2-piperazinecarboxamide

理论计算性质

JChem

• 摩尔折射率: 99.313 cm^3
• 极化性: 39.5172 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.789724
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.79440856
• LogD (pH = 7.4): 0.6110289
• Log P: 0.77734935

Provided by Chembridge

• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.58