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

• ChemBase编号: 517426
• 分子式: C26H27N3O2
• 平均质量: 413.51148
• 单一同位素质量: 413.21032712
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(ccc1)C)C(=O)CCc1c(onc1C)C
• Canonical SMILES: Cc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)CCc1c(C)onc1C
• InChI: InChI=1S/C26H27N3O2/c1-16-7-6-8-19(15-16)26-25-22(21-9-4-5-10-23(21)27-25)13-14-29(26)24(30)12-11-20-17(2)28-31-18(20)3/h4-10,15,26-27H,11-14H2,1-3H3
• InChIKey: CHPWPHICHGASAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[1-(3-methylphenyl)-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-(3-methylphenyl)-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-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.18031
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.4721813
• LogD (pH = 7.4): 4.4722347
• Log P: 4.4722357
• 摩尔折射率: 122.9756 cm^3
• 极化性: 47.528572 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: 2.97
• LOG S: -6.79
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 4