4-({1-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]pyrrolidin-3-yl}methyl)benzoic acid

• ChemBase编号: 705104
• 分子式: C18H19ClN2O4
• 平均质量: 362.80746
• 单一同位素质量: 362.10333478
• SMILES: N1(C(=O)CCc2cc(no2)Cl)CC(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1ccc(cc1)C(=O)O)CCc1onc(c1)Cl
• InChI: InChI=1S/C18H19ClN2O4/c19-16-10-15(25-20-16)5-6-17(22)21-8-7-13(11-21)9-12-1-3-14(4-2-12)18(23)24/h1-4,10,13H,5-9,11H2,(H,23,24)
• InChIKey: ZXMIQGKQWLPBMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]pyrrolidin-3-yl}methyl)benzoic acid
• IUPAC传统名: 4-({1-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]pyrrolidin-3-yl}methyl)benzoic acid
• 别名: 4-({1-[3-(3-chloroisoxazol-5-yl)propanoyl]pyrrolidin-3-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0679755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2112167
• LogD (pH = 7.4): -0.4632362
• Log P: 2.655559
• 摩尔折射率: 94.8866 cm^3
• 极化性: 35.485 Å^3
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.02
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 6