1-(6-hydroxy-1,4-oxazepan-4-yl)-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 741757
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N1CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C18H24N2O3/c1-11-4-5-12(2)18-17(11)15(13(3)19-18)8-16(22)20-6-7-23-10-14(21)9-20/h4-5,14,19,21H,6-10H2,1-3H3
• InChIKey: AWMJRZAAXSINDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-hydroxy-1,4-oxazepan-4-yl)-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-(6-hydroxy-1,4-oxazepan-4-yl)-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone
• 别名: 4-[(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.078418
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7277342
• LogD (pH = 7.4): 1.7277342
• Log P: 1.7277343
• 摩尔折射率: 90.3368 cm^3
• 极化性: 35.497185 Å^3
• 极化表面积: 65.56 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: 3
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.04
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 2