N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-3-(propan-2-yl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 318081
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(cc(no1)C(C)C)C(=O)NC1CN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: O=C(c1onc(c1)C(C)C)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H27N3O2/c1-14(2)19-12-20(26-23-19)21(25)22-17-8-5-9-24(13-17)18-10-15-6-3-4-7-16(15)11-18/h3-4,6-7,12,14,17-18H,5,8-11,13H2,1-2H3,(H,22,25)
• InChIKey: NIYLIMVPYXUMBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-3-(propan-2-yl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-3-isopropyl-1,2-oxazole-5-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-3-isopropyl-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.571268
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6890001
• LogD (pH = 7.4): 2.4629235
• Log P: 3.304
• 摩尔折射率: 102.7232 cm^3
• 极化性: 38.836315 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.58
• LOG S: -5.0
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3