1-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 471690
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N1C(c2noc(c2)C)CCCC1
• Canonical SMILES: Cc1onc(c1)C1CCCCN1C(=O)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C22H27N3O2/c1-13-8-9-14(2)22-21(13)17(16(4)23-22)12-20(26)25-10-6-5-7-19(25)18-11-15(3)27-24-18/h8-9,11,19,23H,5-7,10,12H2,1-4H3
• InChIKey: DYXDWJSCXNZOLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone
• 别名: 2,4,7-trimethyl-3-{2-[2-(5-methyl-3-isoxazolyl)-1-piperidinyl]-2-oxoethyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 16.964767
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0089426
• LogD (pH = 7.4): 4.008944
• Log P: 4.008944
• 摩尔折射率: 107.8692 cm^3
• 极化性: 41.52851 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.65
• LOG S: -4.98
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 3