2-(dimethyl-1,2-oxazol-4-yl)-1-[1-(2-methylpropyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one

• ChemBase编号: 324237
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2CC(C)C)C(=O)Cc1c(onc1C)C
• Canonical SMILES: CC(CC1N(CCc2c1[nH]c1c2cccc1)C(=O)Cc1c(C)onc1C)C
• InChI: InChI=1S/C22H27N3O2/c1-13(2)11-20-22-17(16-7-5-6-8-19(16)23-22)9-10-25(20)21(26)12-18-14(3)24-27-15(18)4/h5-8,13,20,23H,9-12H2,1-4H3
• InChIKey: AGTDLLIVUBAZHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[1-(2-methylpropyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[1-(2-methylpropyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethanone
• 别名: 2-[(3,5-dimethyl-4-isoxazolyl)acetyl]-1-isobutyl-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.290761
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4006429
• LogD (pH = 7.4): 3.4006898
• Log P: 3.4006903
• 摩尔折射率: 107.143 cm^3
• 极化性: 41.683144 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.76
• LOG S: -5.57
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 3