4-[4-(morpholine-4-carbonyl)phenoxy]thiane-4-carboxylic acid

• ChemBase编号: 597191
• 分子式: C17H21NO5S
• 平均质量: 351.41734
• 单一同位素质量: 351.11404378
• SMILES: C(=O)(N1CCOCC1)c1ccc(OC2(C(=O)O)CCSCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1(CCSCC1)C(=O)O)N1CCOCC1
• InChI: InChI=1S/C17H21NO5S/c19-15(18-7-9-22-10-8-18)13-1-3-14(4-2-13)23-17(16(20)21)5-11-24-12-6-17/h1-4H,5-12H2,(H,20,21)
• InChIKey: HZFZASWWZABHPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(morpholine-4-carbonyl)phenoxy]thiane-4-carboxylic acid
• IUPAC传统名: 4-[4-(morpholine-4-carbonyl)phenoxy]thiane-4-carboxylic acid
• 别名: 4-[4-(morpholin-4-ylcarbonyl)phenoxy]tetrahydro-2H-thiopyran-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2457268
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.780392
• LogD (pH = 7.4): -1.9831896
• Log P: 1.4538572
• 摩尔折射率: 91.045 cm^3
• 极化性: 35.129288 Å^3
• 极化表面积: 76.07 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: 0.86
• LOG S: -2.5
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 6