2-{6-hydroxy-4-[(8-methoxy-2H-chromen-3-yl)methyl]-1,4-diazepan-1-yl}acetic acid

• ChemBase编号: 631208
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: O1c2c(C=C(CN3CC(CN(CC(=O)O)CC3)O)C1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN1CCN(CC(C1)O)CC(=O)O
• InChI: InChI=1S/C18H24N2O5/c1-24-16-4-2-3-14-7-13(12-25-18(14)16)8-19-5-6-20(11-17(22)23)10-15(21)9-19/h2-4,7,15,21H,5-6,8-12H2,1H3,(H,22,23)
• InChIKey: ZBDNXVMBCBPSTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-hydroxy-4-[(8-methoxy-2H-chromen-3-yl)methyl]-1,4-diazepan-1-yl}acetic acid
• IUPAC传统名: {6-hydroxy-4-[(8-methoxy-2H-chromen-3-yl)methyl]-1,4-diazepan-1-yl}acetic acid
• 别名: {6-hydroxy-4-[(8-methoxy-2H-chromen-3-yl)methyl]-1,4-diazepan-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 1.3744515
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.374783
• LogD (pH = 7.4): -2.3493285
• Log P: -2.3469377
• 摩尔折射率: 93.7383 cm^3
• 极化性: 36.36608 Å^3
• 极化表面积: 82.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.69
• LOG S: -5.25
• 极化表面积: 82.47 Å^2
• 可自由旋转的化学键: 5