2-(3-chloro-4-hydroxyphenyl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 769933
• 分子式: C18H21ClN2O2S
• 平均质量: 364.88954
• 单一同位素质量: 364.1012266
• SMILES: C(=O)(N1CCN(Cc2sccc2)CCC1)Cc1cc(c(cc1)O)Cl
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1cccs1)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C18H21ClN2O2S/c19-16-11-14(4-5-17(16)22)12-18(23)21-7-2-6-20(8-9-21)13-15-3-1-10-24-15/h1,3-5,10-11,22H,2,6-9,12-13H2
• InChIKey: CXFSYWZUYACQDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-hydroxyphenyl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-chloro-4-hydroxyphenyl)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
• 别名: 2-chloro-4-{2-oxo-2-[4-(2-thienylmethyl)-1,4-diazepan-1-yl]ethyl}phenol

理论计算性质

JChem

• Acid pKa: 7.6713557
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6408253
• LogD (pH = 7.4): 2.2986012
• Log P: 2.4774325
• 摩尔折射率: 98.1849 cm^3
• 极化性: 37.81492 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.59
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4