5-(3,4-dimethylphenoxymethyl)-N-[2-(2-oxopiperidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 470765
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)NCCN1C(=O)CCCC1
• Canonical SMILES: O=C1CCCCN1CCNC(=O)c1noc(c1)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H25N3O4/c1-14-6-7-16(11-15(14)2)26-13-17-12-18(22-27-17)20(25)21-8-10-23-9-4-3-5-19(23)24/h6-7,11-12H,3-5,8-10,13H2,1-2H3,(H,21,25)
• InChIKey: KGMLZEQFPUANJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-dimethylphenoxymethyl)-N-[2-(2-oxopiperidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3,4-dimethylphenoxymethyl)-N-[2-(2-oxopiperidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(3,4-dimethylphenoxy)methyl]-N-[2-(2-oxo-1-piperidinyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.165011
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.228714
• LogD (pH = 7.4): 2.2287076
• Log P: 2.2287142
• 摩尔折射率: 101.9254 cm^3
• 极化性: 38.20562 Å^3
• 极化表面积: 84.67 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: 1
• Log P: 2.82
• LOG S: -4.27
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 7