N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 450215
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NCCN1C(=O)OCC1
• Canonical SMILES: Cc1c(CC(=O)NCCN2CCOC2=O)c2c([nH]1)c(C)ccc2C
• InChI: InChI=1S/C18H23N3O3/c1-11-4-5-12(2)17-16(11)14(13(3)20-17)10-15(22)19-6-7-21-8-9-24-18(21)23/h4-5,20H,6-10H2,1-3H3,(H,19,22)
• InChIKey: BDWDVWLCXWLZOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.782994
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0461986
• LogD (pH = 7.4): 2.0461986
• Log P: 2.0461986
• 摩尔折射率: 92.348 cm^3
• 极化性: 36.08615 Å^3
• 极化表面积: 74.43 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: 2
• Log P: 1.55
• LOG S: -2.93
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 5