5-(3-methoxyphenoxymethyl)-N-(1-propylpiperidin-4-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 334336
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: c1(noc(c1)COc1cc(OC)ccc1)C(=O)NC1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)NC(=O)c1noc(c1)COc1cccc(c1)OC
• InChI: InChI=1S/C20H27N3O4/c1-3-9-23-10-7-15(8-11-23)21-20(24)19-13-18(27-22-19)14-26-17-6-4-5-16(12-17)25-2/h4-6,12-13,15H,3,7-11,14H2,1-2H3,(H,21,24)
• InChIKey: PMQDDRFENRJEAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methoxyphenoxymethyl)-N-(1-propylpiperidin-4-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3-methoxyphenoxymethyl)-N-(1-propylpiperidin-4-yl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(3-methoxyphenoxy)methyl]-N-(1-propyl-4-piperidinyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.30091
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1594642
• LogD (pH = 7.4): 0.4414386
• Log P: 2.033226
• 摩尔折射率: 103.2433 cm^3
• 极化性: 39.33285 Å^3
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.5
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 5