N-cycloheptyl-N-ethyl-5-(3-methoxyphenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 786145
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: c1(C(=O)N(C2CCCCCC2)CC)noc(c1)COc1cc(OC)ccc1
• Canonical SMILES: CCN(C(=O)c1noc(c1)COc1cccc(c1)OC)C1CCCCCC1
• InChI: InChI=1S/C21H28N2O4/c1-3-23(16-9-6-4-5-7-10-16)21(24)20-14-19(27-22-20)15-26-18-12-8-11-17(13-18)25-2/h8,11-14,16H,3-7,9-10,15H2,1-2H3
• InChIKey: VCSGGYFFOUMIMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-N-ethyl-5-(3-methoxyphenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-cycloheptyl-N-ethyl-5-(3-methoxyphenoxymethyl)-1,2-oxazole-3-carboxamide
• 别名: N-cycloheptyl-N-ethyl-5-[(3-methoxyphenoxy)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.951413
• LogD (pH = 7.4): 3.951413
• Log P: 3.951413
• 摩尔折射率: 103.7801 cm^3
• 极化性: 39.640278 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: 2.82
• LOG S: -4.32
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7