N-(cyclopropylmethyl)-2-(4-methoxyphenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 356528
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: c1(nc(oc1)COc1ccc(cc1)OC)C(=O)N(CC1CC1)C
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)N(CC1CC1)C
• InChI: InChI=1S/C17H20N2O4/c1-19(9-12-3-4-12)17(20)15-10-23-16(18-15)11-22-14-7-5-13(21-2)6-8-14/h5-8,10,12H,3-4,9,11H2,1-2H3
• InChIKey: QXPRPGVWYFPHAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-2-(4-methoxyphenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(cyclopropylmethyl)-2-(4-methoxyphenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
• 别名: N-(cyclopropylmethyl)-2-[(4-methoxyphenoxy)methyl]-N-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): 1.8618543
• LogD (pH = 7.4): 1.8618543
• Log P: 1.8618543
• 摩尔折射率: 84.0752 cm^3
• 极化性: 32.294445 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: 0.5
• LOG S: -1.93
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7