N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide

• ChemBase编号: 473332
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: n1(c2c(c(c1C)CC(=O)NCCN1C(=O)OCC1)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NCCN1CCOC1=O)C
• InChI: InChI=1S/C22H33N3O4/c1-14(2)13-25-15(3)16(20-17(25)11-22(4,5)12-18(20)26)10-19(27)23-6-7-24-8-9-29-21(24)28/h14H,6-13H2,1-5H3,(H,23,27)
• InChIKey: DUWGMRKSJZZEQF-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-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide
• IUPAC传统名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-5,7-dihydroindol-3-yl]acetamide
• 别名: 2-(1-isobutyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.62409
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.127496
• LogD (pH = 7.4): 2.127496
• Log P: 2.127496
• 摩尔折射率: 111.9027 cm^3
• 极化性: 42.75761 Å^3
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.75
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 6