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

• ChemBase编号: 682499
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: c1([nH]c2c(c1C)cccc2F)C(=O)N1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: O=C(c1[nH]c2c(c1C)cccc2F)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H23FN4O/c1-15-17-6-2-7-18(22)20(17)24-19(15)21(27)26-10-4-9-25(11-12-26)14-16-5-3-8-23-13-16/h2-3,5-8,13,24H,4,9-12,14H2,1H3
• InChIKey: ZZWQZSJUTFURLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.831297
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5353625
• LogD (pH = 7.4): 2.093961
• Log P: 2.3600047
• 摩尔折射率: 104.5226 cm^3
• 极化性: 40.328865 Å^3
• 极化表面积: 52.23 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: 0.79
• LOG S: -1.25
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3