N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-5-(3-methoxyphenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 455965
• 分子式: C22H31N3O5
• 平均质量: 417.49864
• 单一同位素质量: 417.22637111
• SMILES: c1(noc(c1)COc1cc(OC)ccc1)C(=O)N(CC1CCN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1noc(c1)COc1cccc(c1)OC)C
• InChI: InChI=1S/C22H31N3O5/c1-24(15-17-7-9-25(10-8-17)11-12-27-2)22(26)21-14-20(30-23-21)16-29-19-6-4-5-18(13-19)28-3/h4-6,13-14,17H,7-12,15-16H2,1-3H3
• InChIKey: KVFQZJGTGMJEBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.314567
• LogD (pH = 7.4): 0.35015127
• Log P: 1.7911971
• 摩尔折射率: 114.7289 cm^3
• 极化性: 43.720562 Å^3
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.6
• LOG S: -2.1
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 8