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

• ChemBase编号: 608500
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: c12c(c(n(c1CC(CC2=O)(C)C)C(C)C)C)CC(=O)N(C(c1nocc1)C)C
• Canonical SMILES: O=C(N(C(c1nocc1)C)C)Cc1c(C)n(c2c1C(=O)CC(C2)(C)C)C(C)C
• InChI: InChI=1S/C22H31N3O3/c1-13(2)25-14(3)16(21-18(25)11-22(5,6)12-19(21)26)10-20(27)24(7)15(4)17-8-9-28-23-17/h8-9,13,15H,10-12H2,1-7H3
• InChIKey: CGIJTPIPKRNCPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-2-[2,6,6-trimethyl-4-oxo-1-(propan-2-yl)-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide
• IUPAC传统名: 2-(1-isopropyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-3-yl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide
• 别名: 2-(1-isopropyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-[1-(3-isoxazolyl)ethyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 17.37868
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9262013
• LogD (pH = 7.4): 2.9262016
• Log P: 2.9262016
• 摩尔折射率: 110.304 cm^3
• 极化性: 41.614666 Å^3
• 极化表面积: 68.34 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: 5
• 质子供体: 0
• Log P: 2.5
• LOG S: -4.47
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 4