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

• ChemBase编号: 423601
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCC1CN(Cc2occc2)CCC1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCC1CCCN(C1)Cc1ccco1)C
• InChI: InChI=1S/C19H27N3O3/c1-14(2)9-16-10-18(25-21-16)19(23)20-11-15-5-3-7-22(12-15)13-17-6-4-8-24-17/h4,6,8,10,14-15H,3,5,7,9,11-13H2,1-2H3,(H,20,23)
• InChIKey: GYKVBTADYWOWMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.45711
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.42882317
• LogD (pH = 7.4): 1.3452805
• Log P: 2.2092857
• 摩尔折射率: 96.8944 cm^3
• 极化性: 36.60414 Å^3
• 极化表面积: 71.51 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: 1
• Log P: 1.81
• LOG S: -3.27
• 极化表面积: 71.51 Å^2
• 可自由旋转的化学键: 7