2-(4-chloro-2-{[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 566161
• 分子式: C17H23ClN2O5
• 平均质量: 370.82792
• 单一同位素质量: 370.12954953
• SMILES: c1(CN2CCN(C(=O)COC)CCC2)c(OCC(=O)O)ccc(c1)Cl
• Canonical SMILES: COCC(=O)N1CCCN(CC1)Cc1cc(Cl)ccc1OCC(=O)O
• InChI: InChI=1S/C17H23ClN2O5/c1-24-11-16(21)20-6-2-5-19(7-8-20)10-13-9-14(18)3-4-15(13)25-12-17(22)23/h3-4,9H,2,5-8,10-12H2,1H3,(H,22,23)
• InChIKey: XSOGUQOLHSXOJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3544893
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.849129
• LogD (pH = 7.4): -2.4255862
• Log P: -1.8361335
• 摩尔折射率: 93.5934 cm^3
• 极化性: 36.429794 Å^3
• 极化表面积: 79.31 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: 6
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.88
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 7