5-(2-methoxy-4-methylphenoxymethyl)-N-[2-(methylamino)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 361200
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: c1(noc(c1)COc1c(cc(cc1)C)OC)C(=O)NCCNC
• Canonical SMILES: CNCCNC(=O)c1noc(c1)COc1ccc(cc1OC)C
• InChI: InChI=1S/C16H21N3O4/c1-11-4-5-14(15(8-11)21-3)22-10-12-9-13(19-23-12)16(20)18-7-6-17-2/h4-5,8-9,17H,6-7,10H2,1-3H3,(H,18,20)
• InChIKey: INQZUBKELPPSJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxy-4-methylphenoxymethyl)-N-[2-(methylamino)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-methoxy-4-methylphenoxymethyl)-N-[2-(methylamino)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-methoxy-4-methylphenoxy)methyl]-N-[2-(methylamino)ethyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.166598
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9068607
• LogD (pH = 7.4): -0.86920524
• Log P: 1.2761075
• 摩尔折射率: 86.2852 cm^3
• 极化性: 32.639755 Å^3
• 极化表面积: 85.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.24
• LOG S: -3.04
• 极化表面积: 85.62 Å^2
• 可自由旋转的化学键: 8