N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 416207
• 分子式: C25H27N3O2
• 平均质量: 401.50078
• 单一同位素质量: 401.21032712
• SMILES: c1(C(=O)NC2CN(C3Cc4c(C3)cccc4)CCC2)c(noc1C)c1ccccc1
• Canonical SMILES: O=C(c1c(C)onc1c1ccccc1)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H27N3O2/c1-17-23(24(27-30-17)18-8-3-2-4-9-18)25(29)26-21-12-7-13-28(16-21)22-14-19-10-5-6-11-20(19)15-22/h2-6,8-11,21-22H,7,12-16H2,1H3,(H,26,29)
• InChIKey: BXTCSQSQVXODHA-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]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-5-methyl-3-phenyl-4-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.951064
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3914164
• LogD (pH = 7.4): 3.1475277
• Log P: 4.2417436
• 摩尔折射率: 118.9667 cm^3
• 极化性: 46.124924 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: 3.96
• LOG S: -5.59
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4