1-(4-aminoazepan-1-yl)-2-(7-fluoro-2-methyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 672993
• 分子式: C17H22FN3O
• 平均质量: 303.3744832
• 单一同位素质量: 303.17469056
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N1CCC(N)CCC1
• Canonical SMILES: NC1CCCN(CC1)C(=O)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C17H22FN3O/c1-11-14(13-5-2-6-15(18)17(13)20-11)10-16(22)21-8-3-4-12(19)7-9-21/h2,5-6,12,20H,3-4,7-10,19H2,1H3
• InChIKey: PBQQISDSGNXBSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-aminoazepan-1-yl)-2-(7-fluoro-2-methyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-(4-aminoazepan-1-yl)-2-(7-fluoro-2-methyl-1H-indol-3-yl)ethanone
• 别名: 1-[(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-azepanamine

理论计算性质

JChem

• Acid pKa: 14.5840845
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.5980797
• LogD (pH = 7.4): -1.0547632
• Log P: 1.4209694
• 摩尔折射率: 85.4602 cm^3
• 极化性: 33.682323 Å^3
• 极化表面积: 62.12 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: 2
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.05
• 极化表面积: 62.12 Å^2
• 可自由旋转的化学键: 2