2-(2-methoxyethoxy)-1-[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one

• ChemBase编号: 354003
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2C(C)C)C(=O)COCCOC
• Canonical SMILES: COCCOCC(=O)N1CCc2c(C1C(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C19H26N2O3/c1-13(2)19-18-15(14-6-4-5-7-16(14)20-18)8-9-21(19)17(22)12-24-11-10-23-3/h4-7,13,19-20H,8-12H2,1-3H3
• InChIKey: KHMUJPOSDFOATC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethoxy)-1-[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one
• IUPAC传统名: 1-{1-isopropyl-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-2-(2-methoxyethoxy)ethanone
• 别名: 1-isopropyl-2-[(2-methoxyethoxy)acetyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.284979
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2831616
• LogD (pH = 7.4): 2.2831616
• Log P: 2.2831616
• 摩尔折射率: 94.0568 cm^3
• 极化性: 37.647705 Å^3
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.71
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 6