1-(5-fluoro-1H-indole-2-carbonyl)-4-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,4-diazepan-5-one

• ChemBase编号: 791273
• 分子式: C23H22FN5O2
• 平均质量: 419.4514832
• 单一同位素质量: 419.17575319
• SMILES: c12n(cc(n1)CN1C(=O)CCN(C(=O)c3[nH]c4c(c3)cc(cc4)F)CC1)cccc2C
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)C(=O)N1CCN(C(=O)CC1)Cc1cn2c(n1)c(C)ccc2
• InChI: InChI=1S/C23H22FN5O2/c1-15-3-2-7-29-14-18(25-22(15)29)13-28-10-9-27(8-6-21(28)30)23(31)20-12-16-11-17(24)4-5-19(16)26-20/h2-5,7,11-12,14,26H,6,8-10,13H2,1H3
• InChIKey: MVEBBGFWVPAVOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-fluoro-1H-indole-2-carbonyl)-4-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-(5-fluoro-1H-indole-2-carbonyl)-4-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,4-diazepan-5-one
• 别名: 1-[(5-fluoro-1H-indol-2-yl)carbonyl]-4-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 12.399302
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0207126
• LogD (pH = 7.4): 1.6979581
• Log P: 1.7222539
• 摩尔折射率: 115.5508 cm^3
• 极化性: 43.875114 Å^3
• 极化表面积: 73.71 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: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.36
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 3