N-methyl-N-(oxan-4-ylmethyl)-5-(phenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 600513
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(noc(c1)COc1ccccc1)C(=O)N(CC1CCOCC1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1ccccc1)CC1CCOCC1
• InChI: InChI=1S/C18H22N2O4/c1-20(12-14-7-9-22-10-8-14)18(21)17-11-16(24-19-17)13-23-15-5-3-2-4-6-15/h2-6,11,14H,7-10,12-13H2,1H3
• InChIKey: KVGCNRKJQALAID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(oxan-4-ylmethyl)-5-(phenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-N-(oxan-4-ylmethyl)-5-(phenoxymethyl)-1,2-oxazole-3-carboxamide
• 别名: N-methyl-5-(phenoxymethyl)-N-(tetrahydro-2H-pyran-4-ylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9302238
• LogD (pH = 7.4): 1.9302238
• Log P: 1.9302238
• 摩尔折射率: 90.2466 cm^3
• 极化性: 34.14925 Å^3
• 极化表面积: 64.8 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: 1.04
• LOG S: -3.72
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6