N,N-diethyl-1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 525815
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1CCC(C(=O)N(CC)CC)CC1
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)Cc1nc(oc1C)c1ccc(c(c1)C)OC)CC
• InChI: InChI=1S/C23H33N3O3/c1-6-26(7-2)23(27)18-10-12-25(13-11-18)15-20-17(4)29-22(24-20)19-8-9-21(28-5)16(3)14-19/h8-9,14,18H,6-7,10-13,15H2,1-5H3
• InChIKey: YFWRIYDWJLJFOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-4-carboxamide
• 别名: N,N-diethyl-1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7407433
• LogD (pH = 7.4): 2.4527714
• Log P: 2.9452236
• 摩尔折射率: 126.0383 cm^3
• 极化性: 44.8881 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.42
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4