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

• ChemBase编号: 785908
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: c1(nc(oc1)COc1cc(OC)ccc1)C(=O)NC1(C(=O)N)CCCC1
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)NC1(CCCC1)C(=O)N
• InChI: InChI=1S/C18H21N3O5/c1-24-12-5-4-6-13(9-12)25-11-15-20-14(10-26-15)16(22)21-18(17(19)23)7-2-3-8-18/h4-6,9-10H,2-3,7-8,11H2,1H3,(H2,19,23)(H,21,22)
• InChIKey: ZFTAOOFFNHBJBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.407795
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1114906
• LogD (pH = 7.4): 1.1114869
• Log P: 1.1114906
• 摩尔折射率: 91.5963 cm^3
• 极化性: 35.402283 Å^3
• 极化表面积: 116.68 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: 6
• 质子供体: 2
• Log P: -0.48
• LOG S: -2.72
• 极化表面积: 116.68 Å^2
• 可自由旋转的化学键: 7