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

• ChemBase编号: 547418
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(C(=O)N(CC2CN(CCc3cc(OC)ccc3)CCC2)CC)nocc1
• Canonical SMILES: CCN(C(=O)c1nocc1)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C21H29N3O3/c1-3-24(21(25)20-10-13-27-22-20)16-18-7-5-11-23(15-18)12-9-17-6-4-8-19(14-17)26-2/h4,6,8,10,13-14,18H,3,5,7,9,11-12,15-16H2,1-2H3
• InChIKey: INMWLVNDAFHKCX-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)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-1,2-oxazole-3-carboxamide
• 别名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3110964
• LogD (pH = 7.4): 1.3714076
• Log P: 2.7628686
• 摩尔折射率: 106.7495 cm^3
• 极化性: 40.405132 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.21
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 8