N-[(3-methoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)-5-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 838257
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: c1(C(=O)N(Cc2cc(OC)ccc2)C(COC)C)ncoc1C
• Canonical SMILES: COCC(N(C(=O)c1ncoc1C)Cc1cccc(c1)OC)C
• InChI: InChI=1S/C17H22N2O4/c1-12(10-21-3)19(17(20)16-13(2)23-11-18-16)9-14-6-5-7-15(8-14)22-4/h5-8,11-12H,9-10H2,1-4H3
• InChIKey: WHSDBFFEVUVMLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)-5-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)-5-methyl-1,3-oxazole-4-carboxamide
• 别名: N-(3-methoxybenzyl)-N-(2-methoxy-1-methylethyl)-5-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7349427
• LogD (pH = 7.4): 1.7349427
• Log P: 1.7349427
• 摩尔折射率: 86.955 cm^3
• 极化性: 32.955402 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.26
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7