2-(4-hydroxyphenyl)-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]acetic acid

• ChemBase编号: 747510
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: N1(C(C(=O)O)c2ccc(cc2)O)CCN(Cc2sccc2)CCC1
• Canonical SMILES: Oc1ccc(cc1)C(N1CCCN(CC1)Cc1cccs1)C(=O)O
• InChI: InChI=1S/C18H22N2O3S/c21-15-6-4-14(5-7-15)17(18(22)23)20-9-2-8-19(10-11-20)13-16-3-1-12-24-16/h1,3-7,12,17,21H,2,8-11,13H2,(H,22,23)
• InChIKey: GGCNKBABAHRKLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxyphenyl)-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]acetic acid
• IUPAC传统名: (4-hydroxyphenyl)[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]acetic acid
• 别名: (4-hydroxyphenyl)[4-(2-thienylmethyl)-1,4-diazepan-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.6483934
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.03493552
• LogD (pH = 7.4): 0.10657868
• Log P: 0.10888209
• 摩尔折射率: 94.8295 cm^3
• 极化性: 36.74723 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: 5
• 质子供体: 2
• Log P: 2.11
• LOG S: -5.02
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5