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

• ChemBase编号: 700320
• 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(nc(o1)CC)C
• Canonical SMILES: CCCN(C(=O)c1oc(nc1C)CC)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)20-17(5-2)23-18/h6-9,16H,4-5,10-12H2,1-3H3
• InChIKey: WEWLOQCYWFXKIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.080221
• LogD (pH = 7.4): 3.0802217
• Log P: 3.0802217
• 摩尔折射率: 90.7958 cm^3
• 极化性: 34.429462 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: 2.39
• LOG S: -3.52
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5