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

• ChemBase编号: 437391
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: C(=O)(N1CCN(c2cc(ncc2)C)CCC1)Cc1cc(c(cc1)O)Cl
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C19H22ClN3O2/c1-14-11-16(5-6-21-14)22-7-2-8-23(10-9-22)19(25)13-15-3-4-18(24)17(20)12-15/h3-6,11-12,24H,2,7-10,13H2,1H3
• InChIKey: QRPNPPVQMSSYBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-hydroxyphenyl)-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-chloro-4-hydroxyphenyl)-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethanone
• 别名: 2-chloro-4-{2-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-oxoethyl}phenol

理论计算性质

JChem

• Acid pKa: 7.9022565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.81425613
• LogD (pH = 7.4): 0.9000955
• Log P: 0.9807898
• 摩尔折射率: 99.6155 cm^3
• 极化性: 37.791664 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.28
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3