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

• ChemBase编号: 322654
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1(noc(c1)COc1c(OC)cccc1)C(=O)NC1CCCCCC1
• Canonical SMILES: COc1ccccc1OCc1onc(c1)C(=O)NC1CCCCCC1
• InChI: InChI=1S/C19H24N2O4/c1-23-17-10-6-7-11-18(17)24-13-15-12-16(21-25-15)19(22)20-14-8-4-2-3-5-9-14/h6-7,10-12,14H,2-5,8-9,13H2,1H3,(H,20,22)
• InChIKey: DXCRFTMGXALUSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.301815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3709288
• LogD (pH = 7.4): 3.370924
• Log P: 3.3709288
• 摩尔折射率: 94.1348 cm^3
• 极化性: 35.9694 Å^3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.66
• LOG S: -4.69
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5