2-[4-(hydroxymethyl)phenyl]-2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]acetic acid

• ChemBase编号: 384184
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(c2c(C)cccc2)CCN(C(C(=O)O)c2ccc(cc2)CO)CCC1
• Canonical SMILES: OCc1ccc(cc1)C(N1CCCN(CC1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C21H26N2O3/c1-16-5-2-3-6-19(16)22-11-4-12-23(14-13-22)20(21(25)26)18-9-7-17(15-24)8-10-18/h2-3,5-10,20,24H,4,11-15H2,1H3,(H,25,26)
• InChIKey: UUSYTDMUOPIJQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(hydroxymethyl)phenyl]-2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]acetic acid
• IUPAC传统名: [4-(hydroxymethyl)phenyl][4-(2-methylphenyl)-1,4-diazepan-1-yl]acetic acid
• 别名: [4-(hydroxymethyl)phenyl][4-(2-methylphenyl)-1,4-diazepan-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.7520957
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.41917723
• LogD (pH = 7.4): 0.41683766
• Log P: 0.41915601
• 摩尔折射率: 103.7017 cm^3
• 极化性: 39.475864 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: 2.82
• LOG S: -6.26
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5