N-[3-(2-oxo-1,2-dihydropyridin-1-yl)propyl]-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide

• ChemBase编号: 632734
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: [nH]1c2c(c3c1ccc(c3)C(=O)NCCCn1c(=O)cccc1)CCCC2
• Canonical SMILES: O=C(c1ccc2c(c1)c1CCCCc1[nH]2)NCCCn1ccccc1=O
• InChI: InChI=1S/C21H23N3O2/c25-20-8-3-4-12-24(20)13-5-11-22-21(26)15-9-10-19-17(14-15)16-6-1-2-7-18(16)23-19/h3-4,8-10,12,14,23H,1-2,5-7,11,13H2,(H,22,26)
• InChIKey: FZGHWDKICCHTNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-oxo-1,2-dihydropyridin-1-yl)propyl]-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide
• IUPAC传统名: N-[3-(2-oxopyridin-1-yl)propyl]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
• 别名: N-[3-(2-oxopyridin-1(2H)-yl)propyl]-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.979166
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4916446
• LogD (pH = 7.4): 2.4916449
• Log P: 2.4916449
• 摩尔折射率: 104.4717 cm^3
• 极化性: 39.577747 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.55
• LOG S: -3.93
• 极化表面积: 66.89 Å^2
• 可自由旋转的化学键: 5