1-ethyl-2-oxo-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 539294
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: [nH]1c2c(c3c1ccc(c3)CNC(=O)c1cc(=O)n(cc1)CC)CCCC2
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)NCc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C21H23N3O2/c1-2-24-10-9-15(12-20(24)25)21(26)22-13-14-7-8-19-17(11-14)16-5-3-4-6-18(16)23-19/h7-12,23H,2-6,13H2,1H3,(H,22,26)
• InChIKey: WVPFVFCBSNIIMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-2-oxo-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 1-ethyl-2-oxo-N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)pyridine-4-carboxamide
• 别名: 1-ethyl-2-oxo-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.582309
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.488716
• LogD (pH = 7.4): 2.4887161
• Log P: 2.4887161
• 摩尔折射率: 103.6215 cm^3
• 极化性: 39.793266 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.64
• LOG S: -4.0
• 极化表面积: 66.89 Å^2
• 可自由旋转的化学键: 4