3-[(oxolan-2-ylmethyl)(2-phenoxyethyl)carbamoyl]benzoic acid

• ChemBase编号: 599823
• 分子式: C21H23NO5
• 平均质量: 369.41102
• 单一同位素质量: 369.15762284
• SMILES: C(=O)(N(CC1OCCC1)CCOc1ccccc1)c1cc(C(=O)O)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C(=O)O)N(CC1CCCO1)CCOc1ccccc1
• InChI: InChI=1S/C21H23NO5/c23-20(16-6-4-7-17(14-16)21(24)25)22(15-19-10-5-12-26-19)11-13-27-18-8-2-1-3-9-18/h1-4,6-9,14,19H,5,10-13,15H2,(H,24,25)
• InChIKey: IWYKDALNVVYUMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(oxolan-2-ylmethyl)(2-phenoxyethyl)carbamoyl]benzoic acid
• IUPAC传统名: 3-[(oxolan-2-ylmethyl)(2-phenoxyethyl)carbamoyl]benzoic acid
• 别名: 3-{[(2-phenoxyethyl)(tetrahydrofuran-2-ylmethyl)amino]carbonyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.8822303
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3686272
• LogD (pH = 7.4): -0.23122402
• Log P: 2.9914598
• 摩尔折射率: 100.9929 cm^3
• 极化性: 38.62912 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.87
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 8