1-[(3-chloro-4-hydroxyphenyl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 850695
• 分子式: C20H20ClF3N2O2
• 平均质量: 412.8332096
• 单一同位素质量: 412.11654023
• SMILES: N1(C(=O)CCN(Cc2cc(c(cc2)O)Cl)CC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C1CCN(CCN1Cc1cccc(c1)C(F)(F)F)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C20H20ClF3N2O2/c21-17-11-15(4-5-18(17)27)12-25-7-6-19(28)26(9-8-25)13-14-2-1-3-16(10-14)20(22,23)24/h1-5,10-11,27H,6-9,12-13H2
• InChIKey: UCOYOKXPXTYXJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chloro-4-hydroxyphenyl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-[(3-chloro-4-hydroxyphenyl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 1-(3-chloro-4-hydroxybenzyl)-4-[3-(trifluoromethyl)benzyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 7.948473
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8688037
• LogD (pH = 7.4): 3.8244696
• Log P: 3.8068905
• 摩尔折射率: 102.4033 cm^3
• 极化性: 38.387066 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 4.36
• LOG S: -3.84
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4