2-[2-({4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}methyl)phenoxy]acetic acid

• ChemBase编号: 727428
• 分子式: C18H28N2O4
• 平均质量: 336.42592
• 单一同位素质量: 336.20490739
• SMILES: c1(CN2CCC(CN(C)C)(O)CCC2)c(OCC(=O)O)cccc1
• Canonical SMILES: OC(=O)COc1ccccc1CN1CCCC(CC1)(O)CN(C)C
• InChI: InChI=1S/C18H28N2O4/c1-19(2)14-18(23)8-5-10-20(11-9-18)12-15-6-3-4-7-16(15)24-13-17(21)22/h3-4,6-7,23H,5,8-14H2,1-2H3,(H,21,22)
• InChIKey: YWCCVAHRXFKTMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}methyl)phenoxy]acetic acid
• IUPAC传统名: 2-({4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}methyl)phenoxyacetic acid
• 别名: [2-({4-[(dimethylamino)methyl]-4-hydroxy-1-azepanyl}methyl)phenoxy]acetic acid

理论计算性质

JChem

• Acid pKa: 3.4601495
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.452508
• LogD (pH = 7.4): -2.6782444
• Log P: -1.8725238
• 摩尔折射率: 93.4261 cm^3
• 极化性: 36.55982 Å^3
• 极化表面积: 73.24 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: 2
• Log P: 0.46
• LOG S: -4.12
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 7