N-cyclopropyl-1-{4-[(diethylamino)methyl]-5-ethylfuran-2-carbonyl}piperazine-2-carboxamide

• ChemBase编号: 330858
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: N1(C(=O)c2oc(c(c2)CN(CC)CC)CC)C(C(=O)NC2CC2)CNCC1
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)N1CCNCC1C(=O)NC1CC1)CC
• InChI: InChI=1S/C20H32N4O3/c1-4-17-14(13-23(5-2)6-3)11-18(27-17)20(26)24-10-9-21-12-16(24)19(25)22-15-7-8-15/h11,15-16,21H,4-10,12-13H2,1-3H3,(H,22,25)
• InChIKey: SEMRNDQZLAMUIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{4-[(diethylamino)methyl]-5-ethylfuran-2-carbonyl}piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{4-[(diethylamino)methyl]-5-ethylfuran-2-carbonyl}piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-{4-[(diethylamino)methyl]-5-ethyl-2-furoyl}-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.690723
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4608464
• LogD (pH = 7.4): -0.28127918
• Log P: 0.7448905
• 摩尔折射率: 105.5497 cm^3
• 极化性: 40.39665 Å^3
• 极化表面积: 77.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.77
• 极化表面积: 77.82 Å^2
• 可自由旋转的化学键: 8