5-fluoro-2-{[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]methyl}-3-methyl-1H-indole

• ChemBase编号: 338004
• 分子式: C20H22FN3O2
• 平均质量: 355.4059832
• 单一同位素质量: 355.16960518
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1CCN(C(=O)c2occc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)CN1CCCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C20H22FN3O2/c1-14-16-12-15(21)5-6-17(16)22-18(14)13-23-7-3-8-24(10-9-23)20(25)19-4-2-11-26-19/h2,4-6,11-12,22H,3,7-10,13H2,1H3
• InChIKey: BTQKRUBUXXCTQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-{[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]methyl}-3-methyl-1H-indole
• IUPAC传统名: 5-fluoro-2-{[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]methyl}-3-methyl-1H-indole
• 别名: 5-fluoro-2-{[4-(2-furoyl)-1,4-diazepan-1-yl]methyl}-3-methyl-1H-indole

理论计算性质

JChem

• Acid pKa: 16.810831
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.87488633
• LogD (pH = 7.4): 2.3999097
• Log P: 2.6379237
• 摩尔折射率: 99.0704 cm^3
• 极化性: 38.087566 Å^3
• 极化表面积: 52.48 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: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.2
• 极化表面积: 52.48 Å^2
• 可自由旋转的化学键: 3