N-{4-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl}-3,4-dimethylpiperazine-1-carboxamide

• ChemBase编号: 736179
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(oc(nn1)c1ccc(NC(=O)N2CC(N(CC2)C)C)cc1)c1occc1
• Canonical SMILES: CN1CCN(CC1C)C(=O)Nc1ccc(cc1)c1nnc(o1)c1ccco1
• InChI: InChI=1S/C19H21N5O3/c1-13-12-24(10-9-23(13)2)19(25)20-15-7-5-14(6-8-15)17-21-22-18(27-17)16-4-3-11-26-16/h3-8,11,13H,9-10,12H2,1-2H3,(H,20,25)
• InChIKey: QFYJPRPMIAQCCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl}-3,4-dimethylpiperazine-1-carboxamide
• IUPAC传统名: N-{4-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl}-3,4-dimethylpiperazine-1-carboxamide
• 别名: N-{4-[5-(2-furyl)-1,3,4-oxadiazol-2-yl]phenyl}-3,4-dimethylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.722629
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.08506903
• LogD (pH = 7.4): 1.4409174
• Log P: 1.6796843
• 摩尔折射率: 123.3797 cm^3
• 极化性: 38.905518 Å^3
• 极化表面积: 87.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.97
• 极化表面积: 87.64 Å^2
• 可自由旋转的化学键: 3