2-{1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,4-diazepan-6-yl}acetic acid

• ChemBase编号: 762021
• 分子式: C16H23FN2O4
• 平均质量: 326.3632232
• 单一同位素质量: 326.16418545
• SMILES: c1(c(cc(c(c1)OC)OC)F)CN1CC(CC(=O)O)CNCC1
• Canonical SMILES: COc1cc(CN2CCNCC(C2)CC(=O)O)c(cc1OC)F
• InChI: InChI=1S/C16H23FN2O4/c1-22-14-6-12(13(17)7-15(14)23-2)10-19-4-3-18-8-11(9-19)5-16(20)21/h6-7,11,18H,3-5,8-10H2,1-2H3,(H,20,21)
• InChIKey: WWCVJSYBRGJBFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,4-diazepan-6-yl}acetic acid
• IUPAC传统名: {1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,4-diazepan-6-yl}acetic acid
• 别名: [1-(2-fluoro-4,5-dimethoxybenzyl)-1,4-diazepan-6-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.425089
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2489316
• LogD (pH = 7.4): -1.6230477
• Log P: -1.6113315
• 摩尔折射率: 84.0471 cm^3
• 极化性: 32.655746 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.12
• LOG S: -4.61
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6