N-cycloheptyl-2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 453647
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1(nc(oc1)COc1cc(OC)ccc1)C(=O)NC1CCCCCC1
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)NC1CCCCCC1
• InChI: InChI=1S/C19H24N2O4/c1-23-15-9-6-10-16(11-15)24-13-18-21-17(12-25-18)19(22)20-14-7-4-2-3-5-8-14/h6,9-12,14H,2-5,7-8,13H2,1H3,(H,20,22)
• InChIKey: UVBRTIFJEPVLPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-cycloheptyl-2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide
• 别名: N-cycloheptyl-2-[(3-methoxyphenoxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.33686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.10144
• LogD (pH = 7.4): 3.1014357
• Log P: 3.1014402
• 摩尔折射率: 92.8517 cm^3
• 极化性: 35.963688 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: 4.0
• LOG S: -4.28
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5