(3-{[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol

• ChemBase编号: 756453
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(noc2c1CCCC2)C(=O)N1CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C20H24N2O3/c23-13-16-5-3-4-14(11-16)10-15-8-9-22(12-15)20(24)19-17-6-1-2-7-18(17)25-21-19/h3-5,11,15,23H,1-2,6-10,12-13H2
• InChIKey: YRDDUXKCOBTNDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• IUPAC传统名: (3-{[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• 别名: (3-{[1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.001338
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8197749
• LogD (pH = 7.4): 2.819775
• Log P: 2.819775
• 摩尔折射率: 97.038 cm^3
• 极化性: 36.17391 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.77
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4