N-(2-methoxyethyl)-N-(naphthalen-1-ylmethyl)-5-(propan-2-yl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 724624
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: c1(C(=O)N(Cc2c3c(ccc2)cccc3)CCOC)c(ocn1)C(C)C
• Canonical SMILES: COCCN(C(=O)c1ncoc1C(C)C)Cc1cccc2c1cccc2
• InChI: InChI=1S/C21H24N2O3/c1-15(2)20-19(22-14-26-20)21(24)23(11-12-25-3)13-17-9-6-8-16-7-4-5-10-18(16)17/h4-10,14-15H,11-13H2,1-3H3
• InChIKey: ARWUKXXSBQCPNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-(naphthalen-1-ylmethyl)-5-(propan-2-yl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 5-isopropyl-N-(2-methoxyethyl)-N-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: 5-isopropyl-N-(2-methoxyethyl)-N-(1-naphthylmethyl)-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): 3.353011
• LogD (pH = 7.4): 3.353011
• Log P: 3.353011
• 摩尔折射率: 101.5188 cm^3
• 极化性: 39.748478 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.08
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7