1-(7-fluoro-3-methyl-1H-indole-2-carbonyl)-4-(3-hydroxypropyl)-1,4-diazepan-6-ol

• ChemBase编号: 411789
• 分子式: C18H24FN3O3
• 平均质量: 349.3998632
• 单一同位素质量: 349.18016986
• SMILES: c1([nH]c2c(c1C)cccc2F)C(=O)N1CC(CN(CC1)CCCO)O
• Canonical SMILES: OCCCN1CCN(CC(C1)O)C(=O)c1[nH]c2c(c1C)cccc2F
• InChI: InChI=1S/C18H24FN3O3/c1-12-14-4-2-5-15(19)17(14)20-16(12)18(25)22-8-7-21(6-3-9-23)10-13(24)11-22/h2,4-5,13,20,23-24H,3,6-11H2,1H3
• InChIKey: DNPTTXMCLVFEGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-fluoro-3-methyl-1H-indole-2-carbonyl)-4-(3-hydroxypropyl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-(7-fluoro-3-methyl-1H-indole-2-carbonyl)-4-(3-hydroxypropyl)-1,4-diazepan-6-ol
• 别名: 1-[(7-fluoro-3-methyl-1H-indol-2-yl)carbonyl]-4-(3-hydroxypropyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 11.826861
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.580452
• LogD (pH = 7.4): 0.10316014
• Log P: 0.53276706
• 摩尔折射率: 94.3217 cm^3
• 极化性: 36.58117 Å^3
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.05
• LOG S: -2.16
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 4