N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 475433
• 分子式: C25H37N3O3
• 平均质量: 427.57958
• 单一同位素质量: 427.28349206
• SMILES: c1(noc(c1)CC(C)C)C(=O)N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)CC(C)C)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C25H37N3O3/c1-5-28(25(29)24-16-23(31-26-24)14-19(2)3)18-21-9-7-12-27(17-21)13-11-20-8-6-10-22(15-20)30-4/h6,8,10,15-16,19,21H,5,7,9,11-14,17-18H2,1-4H3
• InChIKey: CSTKXBLNEASBAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• 别名: N-ethyl-5-isobutyl-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1402197
• LogD (pH = 7.4): 2.8214893
• Log P: 4.21654
• 摩尔折射率: 125.5728 cm^3
• 极化性: 47.68873 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 3.88
• LOG S: -4.32
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7