N-(3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}phenyl)propanamide

• ChemBase编号: 761588
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)c1cc(NC(=O)CC)ccc1)C2
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C21H21N3O2/c1-2-20(25)22-15-7-5-6-14(12-15)21(26)24-11-10-17-16-8-3-4-9-18(16)23-19(17)13-24/h3-9,12,23H,2,10-11,13H2,1H3,(H,22,25)
• InChIKey: XNBUQNKEZBCAOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}phenyl)propanamide
• IUPAC传统名: N-(3-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}phenyl)propanamide
• 别名: N-[3-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-ylcarbonyl)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.826478
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.992609
• LogD (pH = 7.4): 2.992609
• Log P: 2.9926093
• 摩尔折射率: 103.3059 cm^3
• 极化性: 39.477524 Å^3
• 极化表面积: 65.2 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: 2
• 质子供体: 2
• Log P: 3.09
• LOG S: -4.37
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 3