9-[3-(diethylamino)-2-hydroxypropyl]-2-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-one

• ChemBase编号: 193705
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c12n(c3c(c1CCN(C2=O)C)cccc3)CC(CN(CC)CC)O
• Canonical SMILES: CCN(CC(Cn1c2ccccc2c2c1C(=O)N(C)CC2)O)CC
• InChI: InChI=1S/C19H27N3O2/c1-4-21(5-2)12-14(23)13-22-17-9-7-6-8-15(17)16-10-11-20(3)19(24)18(16)22/h6-9,14,23H,4-5,10-13H2,1-3H3
• InChIKey: NUXCKAZLYDJUGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[3-(diethylamino)-2-hydroxypropyl]-2-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-one
• IUPAC传统名: 9-[3-(diethylamino)-2-hydroxypropyl]-2-methyl-3H,4H-pyrido[3,4-b]indol-1-one

登记号

• PubChem SID: 164249615
• PubChem CID: 3585936

理论计算性质

• Acid pKa: 14.414978
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7578919
• LogD (pH = 7.4): -0.5730032
• Log P: 1.6554915
• 摩尔折射率: 97.5789 cm^3
• 极化性: 38.12957 Å^3
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds