2-(4-{[3-(2-methylpropyl)morpholin-4-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 852300
• 分子式: C17H25NO4
• 平均质量: 307.3847
• 单一同位素质量: 307.17835829
• SMILES: N1(C(CC(C)C)COCC1)Cc1ccc(OCC(=O)O)cc1
• Canonical SMILES: CC(CC1COCCN1Cc1ccc(cc1)OCC(=O)O)C
• InChI: InChI=1S/C17H25NO4/c1-13(2)9-15-11-21-8-7-18(15)10-14-3-5-16(6-4-14)22-12-17(19)20/h3-6,13,15H,7-12H2,1-2H3,(H,19,20)
• InChIKey: SQSPHZJLAVDHIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(2-methylpropyl)morpholin-4-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 4-{[3-(2-methylpropyl)morpholin-4-yl]methyl}phenoxyacetic acid
• 别名: {4-[(3-isobutylmorpholin-4-yl)methyl]phenoxy}acetic acid

理论计算性质

JChem

• Acid pKa: 3.1910746
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.03946931
• LogD (pH = 7.4): -0.20045641
• Log P: -0.041382853
• 摩尔折射率: 84.3154 cm^3
• 极化性: 33.264103 Å^3
• 极化表面积: 59.0 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: 2.2
• LOG S: -5.39
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7