3-methoxy-1-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]propan-1-one

• ChemBase编号: 333715
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c12C(N(C(=O)CCOC)CCc1c1c([nH]2)cccc1)c1nc(ccc1)C
• Canonical SMILES: COCCC(=O)N1CCc2c(C1c1cccc(n1)C)[nH]c1c2cccc1
• InChI: InChI=1S/C21H23N3O2/c1-14-6-5-9-18(22-14)21-20-16(15-7-3-4-8-17(15)23-20)10-12-24(21)19(25)11-13-26-2/h3-9,21,23H,10-13H2,1-2H3
• InChIKey: RZGMFRBRVJUZCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]propan-1-one
• IUPAC传统名: 3-methoxy-1-[1-(6-methylpyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]propan-1-one
• 别名: 2-(3-methoxypropanoyl)-1-(6-methyl-2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.1441765
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1665108
• LogD (pH = 7.4): 2.1943123
• Log P: 2.1946788
• 摩尔折射率: 100.5686 cm^3
• 极化性: 40.057682 Å^3
• 极化表面积: 58.22 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: 1.72
• LOG S: -4.8
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3