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

• ChemBase编号: 659088
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C21H21N3O3/c25-21(19-13-20(27-23-19)16-7-2-1-3-8-16)24(15-18-10-6-12-26-18)14-17-9-4-5-11-22-17/h1-5,7-9,11,13,18H,6,10,12,14-15H2
• InChIKey: IRMGSQSOOFYOSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-5-phenyl-N-(pyridin-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-5-phenyl-N-(pyridin-2-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-phenyl-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): 2.578051
• LogD (pH = 7.4): 2.5954947
• Log P: 2.595722
• 摩尔折射率: 101.2017 cm^3
• 极化性: 39.813095 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: 0.55
• LOG S: -1.02
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6