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

• ChemBase编号: 760045
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: c1(noc2c1CCCC2)C(=O)N1CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: O=C(c1noc2c1CCCC2)N1CCC(C1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C20H22N2O4/c23-19(18-16-6-1-2-7-17(16)26-21-18)22-9-8-14(12-22)10-13-4-3-5-15(11-13)20(24)25/h3-5,11,14H,1-2,6-10,12H2,(H,24,25)
• InChIKey: UPLQZKSPUUJGIL-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}benzoic acid
• IUPAC传统名: 3-{[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid
• 别名: 3-{[1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)pyrrolidin-3-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0447245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7781147
• LogD (pH = 7.4): 0.11184962
• Log P: 3.2447076
• 摩尔折射率: 97.4783 cm^3
• 极化性: 36.078568 Å^3
• 极化表面积: 83.64 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: 5
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.6
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 4