2-(3-fluorophenyl)-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)azepane-1-carboxamide

• ChemBase编号: 579620
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: C(=O)(N1C(c2cc(F)ccc2)CCCCC1)Nc1cc2c(NC(=O)C2)cc1
• Canonical SMILES: O=C1Cc2c(N1)ccc(c2)NC(=O)N1CCCCCC1c1cccc(c1)F
• InChI: InChI=1S/C21H22FN3O2/c22-16-6-4-5-14(11-16)19-7-2-1-3-10-25(19)21(27)23-17-8-9-18-15(12-17)13-20(26)24-18/h4-6,8-9,11-12,19H,1-3,7,10,13H2,(H,23,27)(H,24,26)
• InChIKey: OZMQJXUJICBAOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)azepane-1-carboxamide
• IUPAC传统名: 2-(3-fluorophenyl)-N-(2-oxo-1,3-dihydroindol-5-yl)azepane-1-carboxamide
• 别名: 2-(3-fluorophenyl)-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)azepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.95899
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.6454442
• LogD (pH = 7.4): 3.645443
• Log P: 3.6454442
• 摩尔折射率: 104.1602 cm^3
• 极化性: 38.2291 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.63
• LOG S: -4.12
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 2