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

• ChemBase编号: 818109
• 分子式: C19H21F2N3O2
• 平均质量: 361.3857464
• 单一同位素质量: 361.16018337
• SMILES: N1(C(=O)COc2c(cc(cc2)F)F)CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)OCC(=O)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C19H21F2N3O2/c1-14-12-22-6-5-17(14)23-7-2-8-24(10-9-23)19(25)13-26-18-4-3-15(20)11-16(18)21/h3-6,11-12H,2,7-10,13H2,1H3
• InChIKey: YALBHGYMMPANAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenoxy)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,4-difluorophenoxy)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-[(2,4-difluorophenoxy)acetyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 16.56949
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3288541
• LogD (pH = 7.4): 1.3890524
• Log P: 2.3133197
• 摩尔折射率: 94.9525 cm^3
• 极化性: 35.370514 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 2.37
• LOG S: -3.86
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4