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

• ChemBase编号: 438473
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)NCc1cc2c3c([nH]c2cc1)CCCC3
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)NCc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C22H25N3O2/c1-3-25-14(2)8-10-17(22(25)27)21(26)23-13-15-9-11-20-18(12-15)16-6-4-5-7-19(16)24-20/h8-12,24H,3-7,13H2,1-2H3,(H,23,26)
• InChIKey: VLRICXMDNOZJRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3910055
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.842978
• LogD (pH = 7.4): 2.8429782
• Log P: 2.8429782
• 摩尔折射率: 109.5157 cm^3
• 极化性: 41.637836 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: 3.27
• LOG S: -4.64
• 极化表面积: 66.89 Å^2
• 可自由旋转的化学键: 4