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

• ChemBase编号: 699811
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(C(=O)NC2CN(Cc3cc(OC)ccc3)CCC2)onc(c1)CC
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NC(=O)c1onc(c1)CC
• InChI: InChI=1S/C19H25N3O3/c1-3-15-11-18(25-21-15)19(23)20-16-7-5-9-22(13-16)12-14-6-4-8-17(10-14)24-2/h4,6,8,10-11,16H,3,5,7,9,12-13H2,1-2H3,(H,20,23)
• InChIKey: PNBIUEAMJOZECZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.582153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47493336
• LogD (pH = 7.4): 1.9868567
• Log P: 2.2150257
• 摩尔折射率: 96.8771 cm^3
• 极化性: 36.721592 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.08
• LOG S: -3.35
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4