N-cyclopropyl-N-(1H-indol-5-ylmethyl)-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 604829
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c1(C(=O)N(C2CC2)Cc2cc3c([nH]cc3)cc2)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)N(C1CC1)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C20H21N3O2/c1-12-9-17(19(24)22-13(12)2)20(25)23(16-4-5-16)11-14-3-6-18-15(10-14)7-8-21-18/h3,6-10,16,21H,4-5,11H2,1-2H3,(H,22,24)
• InChIKey: URSZXSMKPJDPAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.002453
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9787465
• LogD (pH = 7.4): 1.978652
• Log P: 1.9787481
• 摩尔折射率: 98.7466 cm^3
• 极化性: 38.11009 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: 1.58
• LOG S: -3.0
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 4