2-(2-methoxy-4-methylphenoxymethyl)-N-methyl-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 750405
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: c1(nc(oc1)COc1c(cc(cc1)C)OC)C(=O)N(CC1OCCC1)C
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)N(CC1CCCO1)C
• InChI: InChI=1S/C19H24N2O5/c1-13-6-7-16(17(9-13)23-3)25-12-18-20-15(11-26-18)19(22)21(2)10-14-5-4-8-24-14/h6-7,9,11,14H,4-5,8,10,12H2,1-3H3
• InChIKey: AXYXVZPHSFOFHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0132873
• LogD (pH = 7.4): 2.0132873
• Log P: 2.0132873
• 摩尔折射率: 95.4291 cm^3
• 极化性: 36.612823 Å^3
• 极化表面积: 74.03 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: 6
• 质子供体: 0
• Log P: -0.08
• LOG S: -3.07
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 7