N-(2-methoxyethyl)-3-{[1-(3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 562128
• 分子式: C20H27N3O5
• 平均质量: 389.44548
• 单一同位素质量: 389.19507098
• SMILES: C1(C(=O)N2CCC(Oc3cc(C(=O)NCCOC)ccc3)CC2)ON=C(C1)C
• Canonical SMILES: COCCNC(=O)c1cccc(c1)OC1CCN(CC1)C(=O)C1ON=C(C1)C
• InChI: InChI=1S/C20H27N3O5/c1-14-12-18(28-22-14)20(25)23-9-6-16(7-10-23)27-17-5-3-4-15(13-17)19(24)21-8-11-26-2/h3-5,13,16,18H,6-12H2,1-2H3,(H,21,24)
• InChIKey: NBXMKLNGXKQXPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-3-{[1-(3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-(2-methoxyethyl)-3-{[1-(3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperidin-4-yl]oxy}benzamide
• 别名: N-(2-methoxyethyl)-3-({1-[(3-methyl-4,5-dihydroisoxazol-5-yl)carbonyl]piperidin-4-yl}oxy)benzamide

理论计算性质

JChem

• Acid pKa: 14.509989
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4369266
• LogD (pH = 7.4): 0.44189945
• Log P: 0.44196326
• 摩尔折射率: 103.0874 cm^3
• 极化性: 39.70305 Å^3
• 极化表面积: 89.46 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: 1
• Log P: 0.93
• LOG S: -2.83
• 极化表面积: 89.46 Å^2
• 可自由旋转的化学键: 7