N-methyl-5-(propan-2-yl)-N-[1-(pyridin-3-yl)pentyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 750234
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(C(=O)N(C(c2cnccc2)CCCC)C)noc(c1)C(C)C
• Canonical SMILES: CCCCC(N(C(=O)c1noc(c1)C(C)C)C)c1cccnc1
• InChI: InChI=1S/C18H25N3O2/c1-5-6-9-16(14-8-7-10-19-12-14)21(4)18(22)15-11-17(13(2)3)23-20-15/h7-8,10-13,16H,5-6,9H2,1-4H3
• InChIKey: YPTNPIXGVGSNSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(propan-2-yl)-N-[1-(pyridin-3-yl)pentyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-isopropyl-N-methyl-N-[1-(pyridin-3-yl)pentyl]-1,2-oxazole-3-carboxamide
• 别名: 5-isopropyl-N-methyl-N-[1-(3-pyridinyl)pentyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3751297
• LogD (pH = 7.4): 3.4427729
• Log P: 3.443726
• 摩尔折射率: 90.7456 cm^3
• 极化性: 34.34278 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.86
• LOG S: -1.79
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7