7-fluoro-2-[4-(furan-3-carbonyl)-1,4-diazepane-1-carbonyl]-3-methyl-1H-indole

• ChemBase编号: 713486
• 分子式: C20H20FN3O3
• 平均质量: 369.3895032
• 单一同位素质量: 369.14886974
• SMILES: c1([nH]c2c(c1C)cccc2F)C(=O)N1CCN(C(=O)c2cocc2)CCC1
• Canonical SMILES: O=C(c1ccoc1)N1CCCN(CC1)C(=O)c1[nH]c2c(c1C)cccc2F
• InChI: InChI=1S/C20H20FN3O3/c1-13-15-4-2-5-16(21)18(15)22-17(13)20(26)24-8-3-7-23(9-10-24)19(25)14-6-11-27-12-14/h2,4-6,11-12,22H,3,7-10H2,1H3
• InChIKey: UUQQGTHBCTXEEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-[4-(furan-3-carbonyl)-1,4-diazepane-1-carbonyl]-3-methyl-1H-indole
• IUPAC传统名: 7-fluoro-2-[4-(furan-3-carbonyl)-1,4-diazepane-1-carbonyl]-3-methyl-1H-indole
• 别名: 7-fluoro-2-{[4-(3-furoyl)-1,4-diazepan-1-yl]carbonyl}-3-methyl-1H-indole

理论计算性质

JChem

• Acid pKa: 11.8312645
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.074518
• LogD (pH = 7.4): 2.0745041
• Log P: 2.0745182
• 摩尔折射率: 99.522 cm^3
• 极化性: 37.602276 Å^3
• 极化表面积: 69.55 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: 3
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.49
• 极化表面积: 69.55 Å^2
• 可自由旋转的化学键: 2