[4-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)-1,4-oxazepan-6-yl]methanol

• ChemBase编号: 539779
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1ccc(n1C)c1ccccc1
• InChI: InChI=1S/C18H22N2O3/c1-19-16(15-5-3-2-4-6-15)7-8-17(19)18(22)20-9-10-23-13-14(11-20)12-21/h2-8,14,21H,9-13H2,1H3
• InChIKey: SDRXCFZYYGIZSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.357724
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2072093
• LogD (pH = 7.4): 1.2072093
• Log P: 1.2072095
• 摩尔折射率: 89.4007 cm^3
• 极化性: 35.202133 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: -0.11
• LOG S: -2.71
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 3