2-(2-methoxy-5-{[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 471143
• 分子式: C20H30N2O5
• 平均质量: 378.4626
• 单一同位素质量: 378.21547207
• SMILES: N1(CC(OCCC1)CN1CCCC1)Cc1cc(OCC(=O)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(=O)O)CN1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C20H30N2O5/c1-25-18-6-5-16(11-19(18)27-15-20(23)24)12-22-9-4-10-26-17(14-22)13-21-7-2-3-8-21/h5-6,11,17H,2-4,7-10,12-15H2,1H3,(H,23,24)
• InChIKey: IFGFXJZSCXGORD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxy-5-{[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 2-methoxy-5-{[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}phenoxyacetic acid
• 别名: (2-methoxy-5-{[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.1242304
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.2197857
• LogD (pH = 7.4): -1.3674016
• Log P: -1.353866
• 摩尔折射率: 102.7819 cm^3
• 极化性: 40.278416 Å^3
• 极化表面积: 71.47 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: 7
• 质子供体: 1
• Log P: 2.11
• LOG S: -5.83
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 8