2-methoxy-5-{[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]methyl}benzoic acid

• ChemBase编号: 678351
• 分子式: C17H24N2O5
• 平均质量: 336.38286
• 单一同位素质量: 336.16852188
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CCN(C(=O)COC)CCC1)OC
• Canonical SMILES: COCC(=O)N1CCCN(CC1)Cc1ccc(c(c1)C(=O)O)OC
• InChI: InChI=1S/C17H24N2O5/c1-23-12-16(20)19-7-3-6-18(8-9-19)11-13-4-5-15(24-2)14(10-13)17(21)22/h4-5,10H,3,6-9,11-12H2,1-2H3,(H,21,22)
• InChIKey: ULUNIWUZLJPWGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-{[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]methyl}benzoic acid
• IUPAC传统名: 2-methoxy-5-{[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]methyl}benzoic acid
• 别名: 2-methoxy-5-{[4-(methoxyacetyl)-1,4-diazepan-1-yl]methyl}benzoic acid

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 0.61
• LOG S: -2.17
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6

JChem

• LogD (pH = 5.5): -2.3218467
• LogD (pH = 7.4): -2.5538123
• Log P: -2.3228705
• 摩尔折射率: 89.9602 cm^3
• 极化性: 34.489403 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.2199168
• 质子受体: 6
• 质子供体: 1