[4-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-oxazepan-6-yl]methanol

• ChemBase编号: 792945
• 分子式: C15H24N2O3
• 平均质量: 280.36266
• 单一同位素质量: 280.17869264
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1cc(n(c1C)CC)C
• InChI: InChI=1S/C15H24N2O3/c1-4-17-11(2)7-14(12(17)3)15(19)16-5-6-20-10-13(8-16)9-18/h7,13,18H,4-6,8-10H2,1-3H3
• InChIKey: MGWVXRQSHVFNRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-oxazepan-6-yl]methanol
• IUPAC传统名: [4-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-1,4-oxazepan-6-yl]methanol
• 别名: {4-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.357725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.47591218
• LogD (pH = 7.4): 0.4759124
• Log P: 0.4759124
• 摩尔折射率: 79.5575 cm^3
• 极化性: 29.657042 Å^3
• 极化表面积: 54.7 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: 3
• 质子供体: 1
• Log P: -0.19
• LOG S: -2.39
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 3