2-{methyl[2-(morpholin-4-yl)ethyl]amino}-2-[4-(methylsulfanyl)phenyl]acetic acid

• ChemBase编号: 393533
• 分子式: C16H24N2O3S
• 平均质量: 324.43836
• 单一同位素质量: 324.15076364
• SMILES: C(=O)(C(N(CCN1CCOCC1)C)c1ccc(SC)cc1)O
• Canonical SMILES: CSc1ccc(cc1)C(C(=O)O)N(CCN1CCOCC1)C
• InChI: InChI=1S/C16H24N2O3S/c1-17(7-8-18-9-11-21-12-10-18)15(16(19)20)13-3-5-14(22-2)6-4-13/h3-6,15H,7-12H2,1-2H3,(H,19,20)
• InChIKey: SBRBYRPZRYHRPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{methyl[2-(morpholin-4-yl)ethyl]amino}-2-[4-(methylsulfanyl)phenyl]acetic acid
• IUPAC传统名: {methyl[2-(morpholin-4-yl)ethyl]amino}[4-(methylsulfanyl)phenyl]acetic acid
• 别名: [methyl(2-morpholin-4-ylethyl)amino][4-(methylthio)phenyl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.3677676
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7022518
• LogD (pH = 7.4): -0.7007243
• Log P: -0.6982821
• 摩尔折射率: 90.2831 cm^3
• 极化性: 35.3095 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.11
• LOG S: -5.44
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7