N-cyclopropyl-1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]piperazine-2-carboxamide

• ChemBase编号: 346532
• 分子式: C15H22N4O4
• 平均质量: 322.35958
• 单一同位素质量: 322.1641052
• SMILES: c1(C(=O)N2C(C(=O)NC3CC3)CNCC2)c(c(on1)C)COC
• Canonical SMILES: COCc1c(C)onc1C(=O)N1CCNCC1C(=O)NC1CC1
• InChI: InChI=1S/C15H22N4O4/c1-9-11(8-22-2)13(18-23-9)15(21)19-6-5-16-7-12(19)14(20)17-10-3-4-10/h10,12,16H,3-8H2,1-2H3,(H,17,20)
• InChIKey: FWXMOKVFHKNMJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-{[4-(methoxymethyl)-5-methyl-3-isoxazolyl]carbonyl}-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.56476
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4385002
• LogD (pH = 7.4): -1.033047
• Log P: -0.86671877
• 摩尔折射率: 83.232 cm^3
• 极化性: 31.423065 Å^3
• 极化表面积: 96.7 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: 6
• 质子供体: 2
• Log P: -2.77
• LOG S: -0.49
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 5