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

• ChemBase编号: 347257
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C1(C(=O)NC2CC2)NCCN(C1)Cc1oc(cc1)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)c1ccc(o1)CN1CCNC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C21H27N3O3/c1-2-26-17-7-3-15(4-8-17)20-10-9-18(27-20)13-24-12-11-22-19(14-24)21(25)23-16-5-6-16/h3-4,7-10,16,19,22H,2,5-6,11-14H2,1H3,(H,23,25)
• InChIKey: QBARMDRHSPVMSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.063864
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9419317
• LogD (pH = 7.4): 0.8135795
• Log P: 1.7775617
• 摩尔折射率: 103.7325 cm^3
• 极化性: 41.879448 Å^3
• 极化表面积: 66.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.14
• LOG S: -3.72
• 极化表面积: 66.74 Å^2
• 可自由旋转的化学键: 7