5-(propan-2-yl)-N-{[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 511027
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(noc(c1)C(C)C)C(=O)NCC1CN(Cc2cnccc2)CC1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)NCC1CCN(C1)Cc1cccnc1
• InChI: InChI=1S/C18H24N4O2/c1-13(2)17-8-16(21-24-17)18(23)20-10-15-5-7-22(12-15)11-14-4-3-6-19-9-14/h3-4,6,8-9,13,15H,5,7,10-12H2,1-2H3,(H,20,23)
• InChIKey: QWCYHGCBTARCTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(propan-2-yl)-N-{[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-isopropyl-N-{[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl}-1,2-oxazole-3-carboxamide
• 别名: 5-isopropyl-N-{[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl}isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.399187
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2544059
• LogD (pH = 7.4): 0.5167641
• Log P: 1.4762101
• 摩尔折射率: 93.2734 cm^3
• 极化性: 35.147808 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 0.43
• LOG S: -0.66
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6