1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-N-(6-methylpyridin-3-yl)piperazine-2-carboxamide

• ChemBase编号: 398375
• 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)Nc3cnc(cc3)C)CNCC2)c(c(on1)C)COC
• Canonical SMILES: COCc1c(C)onc1C(=O)N1CCNCC1C(=O)Nc1ccc(nc1)C
• InChI: InChI=1S/C18H23N5O4/c1-11-4-5-13(8-20-11)21-17(24)15-9-19-6-7-23(15)18(25)16-14(10-26-3)12(2)27-22-16/h4-5,8,15,19H,6-7,9-10H2,1-3H3,(H,21,24)
• InChIKey: OMDFMVCUKPEXDV-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-(6-methylpyridin-3-yl)piperazine-2-carboxamide
• IUPAC传统名: 1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-N-(6-methylpyridin-3-yl)piperazine-2-carboxamide
• 别名: 1-{[4-(methoxymethyl)-5-methyl-3-isoxazolyl]carbonyl}-N-(6-methyl-3-pyridinyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.212724
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0856051
• LogD (pH = 7.4): -0.568829
• Log P: -0.4010171
• 摩尔折射率: 100.0138 cm^3
• 极化性: 37.04638 Å^3
• 极化表面积: 109.59 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: 7
• 质子供体: 2
• Log P: -1.37
• LOG S: -2.06
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 5