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

• ChemBase编号: 611551
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(c(n(c(c1)C)c1ccccc1)C)C(=O)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1cc(n(c1C)c1ccccc1)C
• InChI: InChI=1S/C19H24N2O3/c1-14-10-18(15(2)21(14)17-6-4-3-5-7-17)19(23)20-8-9-24-13-16(11-20)12-22/h3-7,10,16,22H,8-9,11-13H2,1-2H3
• InChIKey: TUYXEGXCPFEUQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(2,5-dimethyl-1-phenyl-1H-pyrrole-3-carbonyl)-1,4-oxazepan-6-yl]methanol
• IUPAC传统名: [4-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)-1,4-oxazepan-6-yl]methanol
• 别名: {4-[(2,5-dimethyl-1-phenyl-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): 1.7770628
• LogD (pH = 7.4): 1.7770629
• Log P: 1.7770629
• 摩尔折射率: 104.9058 cm^3
• 极化性: 36.301083 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: 1.15
• LOG S: -2.58
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 3