N-cyclopropyl-4-({5-[(4-methylphenyl)sulfanyl]furan-2-yl}methyl)piperazine-2-carboxamide

• ChemBase编号: 653879
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: C1(C(=O)NC2CC2)NCCN(C1)Cc1oc(cc1)Sc1ccc(cc1)C
• Canonical SMILES: O=C(C1NCCN(C1)Cc1ccc(o1)Sc1ccc(cc1)C)NC1CC1
• InChI: InChI=1S/C20H25N3O2S/c1-14-2-7-17(8-3-14)26-19-9-6-16(25-19)12-23-11-10-21-18(13-23)20(24)22-15-4-5-15/h2-3,6-9,15,18,21H,4-5,10-13H2,1H3,(H,22,24)
• InChIKey: KVODAPACARMQPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-({5-[(4-methylphenyl)sulfanyl]furan-2-yl}methyl)piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-4-({5-[(4-methylphenyl)sulfanyl]furan-2-yl}methyl)piperazine-2-carboxamide
• 别名: N-cyclopropyl-4-({5-[(4-methylphenyl)thio]-2-furyl}methyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.654999
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4342743
• LogD (pH = 7.4): 2.1740813
• Log P: 2.8026602
• 摩尔折射率: 104.4856 cm^3
• 极化性: 40.974056 Å^3
• 极化表面积: 57.51 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: 4
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.37
• 极化表面积: 57.51 Å^2
• 可自由旋转的化学键: 6