N-{2-[1-(1-methyl-1H-1,3-benzodiazol-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-oxoethyl}acetamide

• ChemBase编号: 827950
• 分子式: C23H23N5O2
• 平均质量: 401.46102
• 单一同位素质量: 401.185175
• SMILES: c1(C2c3c(c4c([nH]3)cccc4)CCN2C(=O)CNC(=O)C)nc2c(n1C)cccc2
• Canonical SMILES: CC(=O)NCC(=O)N1CCc2c(C1c1nc3c(n1C)cccc3)[nH]c1c2cccc1
• InChI: InChI=1S/C23H23N5O2/c1-14(29)24-13-20(30)28-12-11-16-15-7-3-4-8-17(15)25-21(16)22(28)23-26-18-9-5-6-10-19(18)27(23)2/h3-10,22,25H,11-13H2,1-2H3,(H,24,29)
• InChIKey: KIQOSUIBYJHCFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-(1-methyl-1H-1,3-benzodiazol-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-oxoethyl}acetamide
• IUPAC传统名: N-{2-[1-(1-methyl-1,3-benzodiazol-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-oxoethyl}acetamide
• 别名: N-{2-[1-(1-methyl-1H-benzimidazol-2-yl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]-2-oxoethyl}acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.20699
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5544436
• LogD (pH = 7.4): 1.6136211
• Log P: 1.6144354
• 摩尔折射率: 113.4411 cm^3
• 极化性: 45.790157 Å^3
• 极化表面积: 83.02 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: 2
• Log P: 2.58
• LOG S: -5.44
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 3