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

• ChemBase编号: 788498
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2CC(C)C)C(=O)CCc1c(onc1C)C
• Canonical SMILES: CC(CC1N(CCc2c1[nH]c1c2cccc1)C(=O)CCc1c(C)onc1C)C
• InChI: InChI=1S/C23H29N3O2/c1-14(2)13-21-23-19(18-7-5-6-8-20(18)24-23)11-12-26(21)22(27)10-9-17-15(3)25-28-16(17)4/h5-8,14,21,24H,9-13H2,1-4H3
• InChIKey: NVKPZVXFPXLYGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.290765
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.845205
• LogD (pH = 7.4): 3.8452585
• Log P: 3.8452592
• 摩尔折射率: 111.744 cm^3
• 极化性: 43.528313 Å^3
• 极化表面积: 62.13 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: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -5.93
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 4