4-({1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]azetidin-3-yl}oxy)benzoic acid

• ChemBase编号: 731980
• 分子式: C17H18N2O4S
• 平均质量: 346.40082
• 单一同位素质量: 346.09872807
• SMILES: N1(C(=O)CCc2c(ncs2)C)CC(C1)Oc1ccc(C(=O)O)cc1
• Canonical SMILES: O=C(N1CC(C1)Oc1ccc(cc1)C(=O)O)CCc1scnc1C
• InChI: InChI=1S/C17H18N2O4S/c1-11-15(24-10-18-11)6-7-16(20)19-8-14(9-19)23-13-4-2-12(3-5-13)17(21)22/h2-5,10,14H,6-9H2,1H3,(H,21,22)
• InChIKey: GHOQUBRYECUUFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]azetidin-3-yl}oxy)benzoic acid
• IUPAC传统名: 4-({1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]azetidin-3-yl}oxy)benzoic acid
• 别名: 4-({1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-azetidinyl}oxy)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.3611217
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.63561594
• LogD (pH = 7.4): -1.1132841
• Log P: 1.7039634
• 摩尔折射率: 88.8298 cm^3
• 极化性: 34.06668 Å^3
• 极化表面积: 79.73 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: 1.74
• LOG S: -3.21
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 6