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

• ChemBase编号: 864030
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: c1(C(=O)N2C(C(=O)NCc3cnccc3)CNCC2)c(c(on1)C)COC
• Canonical SMILES: COCc1c(C)onc1C(=O)N1CCNCC1C(=O)NCc1cccnc1
• InChI: InChI=1S/C18H23N5O4/c1-12-14(11-26-2)16(22-27-12)18(25)23-7-6-20-10-15(23)17(24)21-9-13-4-3-5-19-8-13/h3-5,8,15,20H,6-7,9-11H2,1-2H3,(H,21,24)
• InChIKey: IDQLDYMBQUUPBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.386273
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4698017
• LogD (pH = 7.4): -0.9928244
• Log P: -0.8254826
• 摩尔折射率: 98.4765 cm^3
• 极化性: 37.12661 Å^3
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -2.78
• LOG S: 0.43
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 6