N-(2,3-dihydro-1H-inden-2-yl)-3-ethyl-5-methyl-N-propyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 765563
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1(C(=O)N(C2Cc3c(C2)cccc3)CCC)c(onc1CC)C
• Canonical SMILES: CCCN(C(=O)c1c(C)onc1CC)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H24N2O2/c1-4-10-21(16-11-14-8-6-7-9-15(14)12-16)19(22)18-13(3)23-20-17(18)5-2/h6-9,16H,4-5,10-12H2,1-3H3
• InChIKey: UQRWMIAGGODPCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-3-ethyl-5-methyl-N-propyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-3-ethyl-5-methyl-N-propyl-1,2-oxazole-4-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-3-ethyl-5-methyl-N-propylisoxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6593642
• LogD (pH = 7.4): 3.6593711
• Log P: 3.6593711
• 摩尔折射率: 92.3599 cm^3
• 极化性: 34.426285 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.15
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5