N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carboxamide

• ChemBase编号: 493214
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: n1c(oc(n1)C)c1ccc(NC(=O)N2CCN(Cc3n(ccn3)C)CC2)cc1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1nccn1C)Nc1ccc(cc1)c1nnc(o1)C
• InChI: InChI=1S/C19H23N7O2/c1-14-22-23-18(28-14)15-3-5-16(6-4-15)21-19(27)26-11-9-25(10-12-26)13-17-20-7-8-24(17)2/h3-8H,9-13H2,1-2H3,(H,21,27)
• InChIKey: ZAFUUVXSPUOGDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carboxamide
• IUPAC传统名: N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carboxamide
• 别名: 4-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.738951
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.40038124
• LogD (pH = 7.4): 0.18298133
• Log P: 0.20400268
• 摩尔折射率: 117.7002 cm^3
• 极化性: 39.84526 Å^3
• 极化表面积: 92.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.29
• LOG S: -3.04
• 极化表面积: 92.32 Å^2
• 可自由旋转的化学键: 4