5-methyl-N-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 841580
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(C(=O)N(Cc2cc(ccc2)C)CC2OCCC2)ncoc1C
• Canonical SMILES: Cc1cccc(c1)CN(C(=O)c1ncoc1C)CC1CCCO1
• InChI: InChI=1S/C18H22N2O3/c1-13-5-3-6-15(9-13)10-20(11-16-7-4-8-22-16)18(21)17-14(2)23-12-19-17/h3,5-6,9,12,16H,4,7-8,10-11H2,1-2H3
• InChIKey: ZTXRKMMTPOYDJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: 5-methyl-N-(3-methylbenzyl)-N-(tetrahydrofuran-2-ylmethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4550247
• LogD (pH = 7.4): 2.4550247
• Log P: 2.4550247
• 摩尔折射率: 88.3254 cm^3
• 极化性: 33.295708 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.42
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5