2-({4-[(oxolan-2-ylmethyl)carbamoyl]phenyl}carbamoyl)benzoic acid

• ChemBase编号: 23616
• 分子式: C20H20N2O5
• 平均质量: 368.3832
• 单一同位素质量: 368.13722175
• SMILES: C(=O)(c1c(C(=O)O)cccc1)Nc1ccc(C(=O)NCC2OCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)NC(=O)c1ccccc1C(=O)O)NCC1CCCO1
• InChI: InChI=1S/C20H20N2O5/c23-18(21-12-15-4-3-11-27-15)13-7-9-14(10-8-13)22-19(24)16-5-1-2-6-17(16)20(25)26/h1-2,5-10,15H,3-4,11-12H2,(H,21,23)(H,22,24)(H,25,26)
• InChIKey: IBJHFVGJSRFKRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[(oxolan-2-ylmethyl)carbamoyl]phenyl}carbamoyl)benzoic acid
• IUPAC传统名: 2-({4-[(oxolan-2-ylmethyl)carbamoyl]phenyl}carbamoyl)benzoic acid
• 别名: 2-[(4-{[(Tetrahydro-2-furanylmethyl)amino]-carbonyl}anilino)carbonyl]benzoic acid

登记号

• MDL号: MFCD09445104
• PubChem SID: 160986923
• PubChem CID: 17205616

理论计算性质

• Acid pKa: 2.9104326
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.32797366
• LogD (pH = 7.4): -1.2687436
• Log P: 2.2156188
• 摩尔折射率: 101.0775 cm^3
• 极化性: 37.311646 Å^3
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false