1-(4-methyl-1,4-diazepan-1-yl)-2-[(1-methyl-1H-indol-3-yl)sulfanyl]ethan-1-one

• ChemBase编号: 433110
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: n1(cc(c2c1cccc2)SCC(=O)N1CCN(CCC1)C)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)CSc1cn(c2c1cccc2)C
• InChI: InChI=1S/C17H23N3OS/c1-18-8-5-9-20(11-10-18)17(21)13-22-16-12-19(2)15-7-4-3-6-14(15)16/h3-4,6-7,12H,5,8-11,13H2,1-2H3
• InChIKey: KJVNIPYVOPBRHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-1,4-diazepan-1-yl)-2-[(1-methyl-1H-indol-3-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-(4-methyl-1,4-diazepan-1-yl)-2-[(1-methylindol-3-yl)sulfanyl]ethanone
• 别名: 1-methyl-3-{[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]thio}-1H-indole

理论计算性质

JChem

• Acid pKa: 18.83242
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.45752382
• LogD (pH = 7.4): 1.2199894
• Log P: 1.6380392
• 摩尔折射率: 93.5634 cm^3
• 极化性: 37.105457 Å^3
• 极化表面积: 28.48 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: 0
• Log P: 2.52
• LOG S: -3.67
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 3