4-(cyclopropylmethyl)-1-(5-fluoro-1H-indole-2-carbonyl)-1,4-diazepan-5-one

• ChemBase编号: 816804
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: c1([nH]c2c(c1)cc(cc2)F)C(=O)N1CCC(=O)N(CC2CC2)CC1
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)C(=O)N1CCC(=O)N(CC1)CC1CC1
• InChI: InChI=1S/C18H20FN3O2/c19-14-3-4-15-13(9-14)10-16(20-15)18(24)21-6-5-17(23)22(8-7-21)11-12-1-2-12/h3-4,9-10,12,20H,1-2,5-8,11H2
• InChIKey: TXUGLITXVJATCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-(5-fluoro-1H-indole-2-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-1-(5-fluoro-1H-indole-2-carbonyl)-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-1-[(5-fluoro-1H-indol-2-yl)carbonyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 12.399302
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.397161
• LogD (pH = 7.4): 1.3971573
• Log P: 1.3971612
• 摩尔折射率: 88.4828 cm^3
• 极化性: 34.36117 Å^3
• 极化表面积: 56.41 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: 2
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.33
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3