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

• ChemBase编号: 842717
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: n1(c2c(c(c1C)CC(=O)NCc1onc(c1)C)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NCc1onc(c1)C)C
• InChI: InChI=1S/C22H31N3O3/c1-13(2)12-25-15(4)17(21-18(25)9-22(5,6)10-19(21)26)8-20(27)23-11-16-7-14(3)24-28-16/h7,13H,8-12H2,1-6H3,(H,23,27)
• InChIKey: QSGDESCEPCTPKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-1,2-oxazol-5-yl)methyl]-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-[(3-methyl-1,2-oxazol-5-yl)methyl]-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-methylisoxazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.605558
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5745764
• LogD (pH = 7.4): 2.5745804
• Log P: 2.5745807
• 摩尔折射率: 110.4814 cm^3
• 极化性: 41.536522 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: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.55
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 6