9-[2-hydroxy-3-(2-methyl-1H-1,3-benzodiazol-1-yl)propyl]-2-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-one

• ChemBase编号: 193585
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: c12n(c3c(c1CCN(C2=O)C)cccc3)CC(Cn1c(nc2c1cccc2)C)O
• Canonical SMILES: OC(Cn1c2C(=O)N(C)CCc2c2c1cccc2)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C23H24N4O2/c1-15-24-19-8-4-6-10-21(19)26(15)13-16(28)14-27-20-9-5-3-7-17(20)18-11-12-25(2)23(29)22(18)27/h3-10,16,28H,11-14H2,1-2H3
• InChIKey: VLFGONXZMVTYDB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249495
• PubChem CID: 3307611

理论计算性质

• Acid pKa: 14.314088
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6869271
• LogD (pH = 7.4): 2.3351047
• Log P: 2.357951
• 摩尔折射率: 112.3995 cm^3
• 极化性: 44.844856 Å^3
• 极化表面积: 63.29 Å^2
• 可自由旋转的化学键: 4
• 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