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

• ChemBase编号: 816522
• 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)CCC)C)CC(=O)N(Cc1onc(c1)C)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)N(Cc1onc(c1)C)C
• InChI: InChI=1S/C22H31N3O3/c1-7-8-25-15(3)17(21-18(25)11-22(4,5)12-19(21)26)10-20(27)24(6)13-16-9-14(2)23-28-16/h9H,7-8,10-13H2,1-6H3
• InChIKey: MWGMULQFGXWCRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.381704
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4332795
• LogD (pH = 7.4): 2.433284
• Log P: 2.433284
• 摩尔折射率: 110.9065 cm^3
• 极化性: 41.53652 Å^3
• 极化表面积: 68.34 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: 0
• Log P: 2.69
• LOG S: -5.02
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 4