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

• ChemBase编号: 443878
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCc1cc2c3c([nH]c2cc1)CCCC3
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C21H23N3O2/c1-12-9-13(2)23-21(26)19(12)20(25)22-11-14-7-8-18-16(10-14)15-5-3-4-6-17(15)24-18/h7-10,24H,3-6,11H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: AIBFNJOECYNECS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-oxo-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 4,6-dimethyl-2-oxo-N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)-1H-pyridine-3-carboxamide
• 别名: 4,6-dimethyl-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: 11.034835
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.5058541
• LogD (pH = 7.4): 2.5057662
• Log P: 2.5058553
• 摩尔折射率: 104.1524 cm^3
• 极化性: 39.793266 Å^3
• 极化表面积: 73.99 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: 3
• Log P: 2.94
• LOG S: -4.26
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 3