3-(dimethyl-1,2-oxazol-4-yl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]propanamide

• ChemBase编号: 611714
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(c(onc1C)C)CCC(=O)NCc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C19H24N2O3/c1-12-17(13(2)24-21-12)7-8-19(22)20-11-16-9-14-5-4-6-15(14)10-18(16)23-3/h9-10H,4-8,11H2,1-3H3,(H,20,22)
• InChIKey: LCQPBQLSBADCCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]propanamide
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]propanamide
• 别名: 3-(3,5-dimethylisoxazol-4-yl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.083656
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7422066
• LogD (pH = 7.4): 2.7422597
• Log P: 2.7422605
• 摩尔折射率: 93.8257 cm^3
• 极化性: 35.164993 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.88
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6