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

• ChemBase编号: 604186
• 分子式: C25H27N3O2
• 平均质量: 401.50078
• 单一同位素质量: 401.21032712
• SMILES: c1(C(=O)N(C2CN(C3Cc4c(C3)cccc4)CCC2)C)noc(c1)c1ccccc1
• Canonical SMILES: CN(C(=O)c1noc(c1)c1ccccc1)C1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H27N3O2/c1-27(25(29)23-16-24(30-26-23)18-8-3-2-4-9-18)21-12-7-13-28(17-21)22-14-19-10-5-6-11-20(19)15-22/h2-6,8-11,16,21-22H,7,12-15,17H2,1H3
• InChIKey: OBAZFKGFCJDEJY-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]-N-methyl-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-5-phenyl-1,2-oxazole-3-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N-methyl-5-phenyl-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3058932
• LogD (pH = 7.4): 3.0561697
• Log P: 4.185859
• 摩尔折射率: 118.5912 cm^3
• 极化性: 46.2105 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: 4.18
• LOG S: -5.2
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4