2-(2-chloro-6-fluorophenyl)-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 560033
• 分子式: C19H21ClFN3O
• 平均质量: 361.8409432
• 单一同位素质量: 361.13571821
• SMILES: C(=O)(Cc1c(F)cccc1Cl)N1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C19H21ClFN3O/c1-14-12-15(6-7-22-14)23-8-3-9-24(11-10-23)19(25)13-16-17(20)4-2-5-18(16)21/h2,4-7,12H,3,8-11,13H2,1H3
• InChIKey: MMIACUVPJFYVHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-6-fluorophenyl)-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-chloro-6-fluorophenyl)-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-[(2-chloro-6-fluorophenyl)acetyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.262111
• LogD (pH = 7.4): 1.4570582
• Log P: 2.7100475
• 摩尔折射率: 97.851 cm^3
• 极化性: 36.848724 Å^3
• 极化表面积: 36.44 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: 2
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.2
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3