2-(4-{[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 590501
• 分子式: C19H28N2O5
• 平均质量: 364.43602
• 单一同位素质量: 364.19982201
• SMILES: N1(CC(OCCC1)CN1CCOCC1)Cc1ccc(OCC(=O)O)cc1
• Canonical SMILES: OC(=O)COc1ccc(cc1)CN1CCCOC(C1)CN1CCOCC1
• InChI: InChI=1S/C19H28N2O5/c22-19(23)15-26-17-4-2-16(3-5-17)12-21-6-1-9-25-18(14-21)13-20-7-10-24-11-8-20/h2-5,18H,1,6-15H2,(H,22,23)
• InChIKey: RHSJDJRZSVWTCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 4-{[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl}phenoxyacetic acid
• 别名: (4-{[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.0987673
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.014658
• LogD (pH = 7.4): -1.8299235
• Log P: -1.8157158
• 摩尔折射率: 97.8522 cm^3
• 极化性: 38.456913 Å^3
• 极化表面积: 71.47 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: 7
• 质子供体: 1
• Log P: 1.19
• LOG S: -4.94
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 7