2-{2-methoxy-5-[(3-propylmorpholin-4-yl)methyl]phenoxy}acetic acid

• ChemBase编号: 347544
• 分子式: C17H25NO5
• 平均质量: 323.3841
• 单一同位素质量: 323.17327291
• SMILES: N1(Cc2cc(OCC(=O)O)c(cc2)OC)C(COCC1)CCC
• Canonical SMILES: CCCC1COCCN1Cc1ccc(c(c1)OCC(=O)O)OC
• InChI: InChI=1S/C17H25NO5/c1-3-4-14-11-22-8-7-18(14)10-13-5-6-15(21-2)16(9-13)23-12-17(19)20/h5-6,9,14H,3-4,7-8,10-12H2,1-2H3,(H,19,20)
• InChIKey: DPSFIHXMTPFIQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-methoxy-5-[(3-propylmorpholin-4-yl)methyl]phenoxy}acetic acid
• IUPAC传统名: 2-methoxy-5-[(3-propylmorpholin-4-yl)methyl]phenoxyacetic acid
• 别名: {2-methoxy-5-[(3-propylmorpholin-4-yl)methyl]phenoxy}acetic acid

理论计算性质

JChem

• Acid pKa: 3.1247182
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.47026747
• LogD (pH = 7.4): -0.87059903
• Log P: -0.4655401
• 摩尔折射率: 86.23 cm^3
• 极化性: 33.962 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.68
• LOG S: -5.06
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 8