N-(oxolan-2-ylmethyl)-5-(propan-2-yl)-N-(pyridin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 634738
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(noc(c1)C(C)C)C(=O)N(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)N(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C18H23N3O3/c1-13(2)17-10-16(20-24-17)18(22)21(12-15-4-3-9-23-15)11-14-5-7-19-8-6-14/h5-8,10,13,15H,3-4,9,11-12H2,1-2H3
• InChIKey: ZMAKBWLMMSDGCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-5-(propan-2-yl)-N-(pyridin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-isopropyl-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-isopropyl-N-(4-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): 1.9244801
• LogD (pH = 7.4): 2.0324607
• Log P: 2.0340803
• 摩尔折射率: 90.8555 cm^3
• 极化性: 34.331745 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: -0.02
• LOG S: -1.59
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6