N-cyclopropyl-1-(5-phenoxyfuran-2-carbonyl)piperazine-2-carboxamide

• ChemBase编号: 415786
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: N1(C(=O)c2oc(cc2)Oc2ccccc2)C(C(=O)NC2CC2)CNCC1
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1ccc(o1)Oc1ccccc1)NC1CC1
• InChI: InChI=1S/C19H21N3O4/c23-18(21-13-6-7-13)15-12-20-10-11-22(15)19(24)16-8-9-17(26-16)25-14-4-2-1-3-5-14/h1-5,8-9,13,15,20H,6-7,10-12H2,(H,21,23)
• InChIKey: LHADDLUQPNVVHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-(5-phenoxyfuran-2-carbonyl)piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-(5-phenoxyfuran-2-carbonyl)piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-(5-phenoxy-2-furoyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.238998
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6143856
• LogD (pH = 7.4): 0.79105186
• Log P: 0.9573723
• 摩尔折射率: 93.3302 cm^3
• 极化性: 36.41086 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.43
• LOG S: -3.01
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5