2-{6-hydroxy-4-[2-(1-methyl-1H-indol-3-yl)acetyl]-1,4-diazepan-1-yl}acetamide

• ChemBase编号: 545634
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(cn(c2c1cccc2)C)CC(=O)N1CC(CN(CC(=O)N)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)Cc1cn(c2c1cccc2)C)CC(=O)N
• InChI: InChI=1S/C18H24N4O3/c1-20-9-13(15-4-2-3-5-16(15)20)8-18(25)22-7-6-21(12-17(19)24)10-14(23)11-22/h2-5,9,14,23H,6-8,10-12H2,1H3,(H2,19,24)
• InChIKey: XKXFGONPOQCBFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-hydroxy-4-[2-(1-methyl-1H-indol-3-yl)acetyl]-1,4-diazepan-1-yl}acetamide
• IUPAC传统名: 2-{6-hydroxy-4-[2-(1-methylindol-3-yl)acetyl]-1,4-diazepan-1-yl}acetamide
• 别名: 2-{6-hydroxy-4-[(1-methyl-1H-indol-3-yl)acetyl]-1,4-diazepan-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.483833
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2065191
• LogD (pH = 7.4): -0.55790716
• Log P: -0.538333
• 摩尔折射率: 94.8838 cm^3
• 极化性: 37.69474 Å^3
• 极化表面积: 91.8 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: 2
• Log P: 0.09
• LOG S: -3.1
• 极化表面积: 91.8 Å^2
• 可自由旋转的化学键: 4