N-(oxolan-2-ylmethyl)-5-propyl-N-(pyridin-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 778445
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(noc(c1)CCC)C(=O)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C18H23N3O3/c1-2-6-15-11-17(20-24-15)18(22)21(13-16-8-5-10-23-16)12-14-7-3-4-9-19-14/h3-4,7,9,11,16H,2,5-6,8,10,12-13H2,1H3
• InChIKey: CSQSUTXPEGJKGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-5-propyl-N-(pyridin-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-5-propyl-N-(pyridin-2-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-propyl-N-(2-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.177477
• LogD (pH = 7.4): 2.1949205
• Log P: 2.195148
• 摩尔折射率: 90.4627 cm^3
• 极化性: 34.33319 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 0.16
• LOG S: -1.75
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7