1-(1-{2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}-1H-indol-3-yl)butan-1-one

• ChemBase编号: 352513
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: n1(cc(c2c1cccc2)C(=O)CCC)CC(=O)N1CC(COCC1)CO
• Canonical SMILES: CCCC(=O)c1cn(c2c1cccc2)CC(=O)N1CCOCC(C1)CO
• InChI: InChI=1S/C20H26N2O4/c1-2-5-19(24)17-11-22(18-7-4-3-6-16(17)18)12-20(25)21-8-9-26-14-15(10-21)13-23/h3-4,6-7,11,15,23H,2,5,8-10,12-14H2,1H3
• InChIKey: UKCGSAJRICFEDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}-1H-indol-3-yl)butan-1-one
• IUPAC传统名: 1-(1-{2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}indol-3-yl)butan-1-one
• 别名: 1-(1-{2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}-1H-indol-3-yl)butan-1-one

理论计算性质

JChem

• Acid pKa: 15.346867
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2620121
• LogD (pH = 7.4): 1.2620121
• Log P: 1.2620121
• 摩尔折射率: 99.2963 cm^3
• 极化性: 39.476765 Å^3
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.86
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 6