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

• ChemBase编号: 569481
• 分子式: C26H29N3O2
• 平均质量: 415.52736
• 单一同位素质量: 415.22597718
• SMILES: c1(C(=O)N(C2CN(C3Cc4c(C3)cccc4)CCC2)C)c(noc1C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1c(C)onc1c1ccccc1)C1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H29N3O2/c1-18-24(25(27-31-18)19-9-4-3-5-10-19)26(30)28(2)22-13-8-14-29(17-22)23-15-20-11-6-7-12-21(20)16-23/h3-7,9-12,22-23H,8,13-17H2,1-2H3
• InChIKey: DSKMUGSIZQHJJH-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,5-dimethyl-3-phenyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N,5-dimethyl-3-phenyl-1,2-oxazole-4-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N,5-dimethyl-3-phenyl-4-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4751468
• LogD (pH = 7.4): 3.1942115
• Log P: 4.46542
• 摩尔折射率: 123.8634 cm^3
• 极化性: 47.969822 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: 4.45
• LOG S: -4.95
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4