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

• ChemBase编号: 554873
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(C2c3c(c4c([nH]3)cccc4)CCN2C(=O)COC)nc2c(n1C)cccc2
• Canonical SMILES: COCC(=O)N1CCc2c(C1c1nc3c(n1C)cccc3)[nH]c1c2cccc1
• InChI: InChI=1S/C22H22N4O2/c1-25-18-10-6-5-9-17(18)24-22(25)21-20-15(11-12-26(21)19(27)13-28-2)14-7-3-4-8-16(14)23-20/h3-10,21,23H,11-13H2,1-2H3
• InChIKey: YZKFYBLJVFBAML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-[1-(1-methyl-1H-1,3-benzodiazol-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one
• IUPAC传统名: 2-methoxy-1-[1-(1-methyl-1,3-benzodiazol-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethanone
• 别名: 2-(methoxyacetyl)-1-(1-methyl-1H-benzimidazol-2-yl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.112699
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4856071
• LogD (pH = 7.4): 2.5447834
• Log P: 2.545597
• 摩尔折射率: 107.091 cm^3
• 极化性: 43.447956 Å^3
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.16
• LOG S: -5.74
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 3