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

• ChemBase编号: 352230
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(C(=O)N(Cc2ncccc2)CC2OCCC2)cc(no1)C(C)C
• Canonical SMILES: O=C(c1onc(c1)C(C)C)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C18H23N3O3/c1-13(2)16-10-17(24-20-16)18(22)21(12-15-7-5-9-23-15)11-14-6-3-4-8-19-14/h3-4,6,8,10,13,15H,5,7,9,11-12H2,1-2H3
• InChIKey: KWIJVZHMZGXNFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9198674
• LogD (pH = 7.4): 1.9373113
• Log P: 1.9375386
• 摩尔折射率: 90.2304 cm^3
• 极化性: 34.330456 Å^3
• 极化表面积: 68.46 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: 0
• Log P: -0.22
• LOG S: -1.42
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6