2-(4-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}morpholin-3-yl)acetic acid

• ChemBase编号: 380705
• 分子式: C17H21NO5
• 平均质量: 319.35234
• 单一同位素质量: 319.14197278
• SMILES: N1(C(=O)c2cc(OCC(=C)C)ccc2)C(CC(=O)O)COCC1
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)N1CCOCC1CC(=O)O
• InChI: InChI=1S/C17H21NO5/c1-12(2)10-23-15-5-3-4-13(8-15)17(21)18-6-7-22-11-14(18)9-16(19)20/h3-5,8,14H,1,6-7,9-11H2,2H3,(H,19,20)
• InChIKey: SOHCJNJSYYCCDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}morpholin-3-yl)acetic acid
• IUPAC传统名: (4-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}morpholin-3-yl)acetic acid
• 别名: (4-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}morpholin-3-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.7492058
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10682912
• LogD (pH = 7.4): -1.6405361
• Log P: 1.6444408
• 摩尔折射率: 84.3664 cm^3
• 极化性: 32.531586 Å^3
• 极化表面积: 76.07 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: 2.16
• LOG S: -3.38
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 6