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

• ChemBase编号: 480207
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(C(=O)N(C2CN(C3Cc4c(C3)cccc4)CCC2)C)c(C2CC2)ocn1
• Canonical SMILES: CN(C(=O)c1ncoc1C1CC1)C1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H27N3O2/c1-24(22(26)20-21(15-8-9-15)27-14-23-20)18-7-4-10-25(13-18)19-11-16-5-2-3-6-17(16)12-19/h2-3,5-6,14-15,18-19H,4,7-13H2,1H3
• InChIKey: CFKKWVTXPHQOJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-1,3-oxazole-4-carboxamide
• 别名: 5-cyclopropyl-N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.046255395
• LogD (pH = 7.4): 1.7069752
• Log P: 2.8193095
• 摩尔折射率: 105.188 cm^3
• 极化性: 39.94904 Å^3
• 极化表面积: 49.58 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: 0
• Log P: 2.37
• LOG S: -4.08
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4