2-(4-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}morpholin-3-yl)acetic acid

• ChemBase编号: 724317
• 分子式: C16H19NO4
• 平均质量: 289.32636
• 单一同位素质量: 289.13140809
• SMILES: N1(C(CC(=O)O)COCC1)Cc1ccc(C#CCO)cc1
• Canonical SMILES: OCC#Cc1ccc(cc1)CN1CCOCC1CC(=O)O
• InChI: InChI=1S/C16H19NO4/c18-8-1-2-13-3-5-14(6-4-13)11-17-7-9-21-12-15(17)10-16(19)20/h3-6,15,18H,7-12H2,(H,19,20)
• InChIKey: GIOHDSMXVPKMRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}morpholin-3-yl)acetic acid
• IUPAC传统名: (4-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}morpholin-3-yl)acetic acid
• 别名: {4-[4-(3-hydroxyprop-1-yn-1-yl)benzyl]morpholin-3-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.3063033
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4765332
• LogD (pH = 7.4): -1.7480807
• Log P: -1.4777639
• 摩尔折射率: 76.5772 cm^3
• 极化性: 30.26978 Å^3
• 极化表面积: 70.0 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: 2
• Log P: 1.03
• LOG S: -4.26
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 6