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

• ChemBase编号: 318354
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: n1(c2c(c(c1C)CC(=O)NCc1nocc1)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NCc1nocc1)C
• InChI: InChI=1S/C21H29N3O3/c1-13(2)12-24-14(3)16(8-19(26)22-11-15-6-7-27-23-15)20-17(24)9-21(4,5)10-18(20)25/h6-7,13H,8-12H2,1-5H3,(H,22,26)
• InChIKey: OQYFJZUEWPDIAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,2-oxazol-3-ylmethyl)-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-(1,2-oxazol-3-ylmethyl)-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-(3-isoxazolylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.827683
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6046813
• LogD (pH = 7.4): 2.6046813
• Log P: 2.6046815
• 摩尔折射率: 105.4902 cm^3
• 极化性: 39.777317 Å^3
• 极化表面积: 77.13 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: 5
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.92
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 5