N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-3-(1,2-oxazolidin-2-yl)propanamide

• ChemBase编号: 731544
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)CCN1OCCC1)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)CCN1CCCO1)C
• InChI: InChI=1S/C19H27N3O2/c1-4-17-14(3)16-11-13(2)10-15(19(16)21-17)12-20-18(23)6-8-22-7-5-9-24-22/h10-11,21H,4-9,12H2,1-3H3,(H,20,23)
• InChIKey: FBMKCDBAUPDOGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-3-(1,2-oxazolidin-2-yl)propanamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-3-(1,2-oxazolidin-2-yl)propanamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-3-(2-isoxazolidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.948487
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.395348
• LogD (pH = 7.4): 2.3955576
• Log P: 2.3955605
• 摩尔折射率: 96.7948 cm^3
• 极化性: 38.25761 Å^3
• 极化表面积: 57.36 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: 2
• 质子供体: 2
• Log P: 3.5
• LOG S: -3.57
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 5