5-(3-methoxyphenoxymethyl)-N-(oxolan-2-ylmethyl)-N-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 732262
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: c1(noc(c1)COc1cc(OC)ccc1)C(=O)N(CC1OCCC1)CCC
• Canonical SMILES: CCCN(C(=O)c1noc(c1)COc1cccc(c1)OC)CC1CCCO1
• InChI: InChI=1S/C20H26N2O5/c1-3-9-22(13-17-8-5-10-25-17)20(23)19-12-18(27-21-19)14-26-16-7-4-6-15(11-16)24-2/h4,6-7,11-12,17H,3,5,8-10,13-14H2,1-2H3
• InChIKey: BZJOZTFWRXXNON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.648685
• LogD (pH = 7.4): 2.648685
• Log P: 2.648685
• 摩尔折射率: 100.9436 cm^3
• 极化性: 38.522808 Å^3
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.5
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 6