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

• ChemBase编号: 551183
• 分子式: C19H21F2N3O
• 平均质量: 345.3863464
• 单一同位素质量: 345.16526875
• SMILES: C(=O)(N1CCN(c2c(cncc2)C)CCC1)Cc1c(c(F)ccc1)F
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccncc1C)Cc1cccc(c1F)F
• InChI: InChI=1S/C19H21F2N3O/c1-14-13-22-7-6-17(14)23-8-3-9-24(11-10-23)18(25)12-15-4-2-5-16(20)19(15)21/h2,4-7,13H,3,8-12H2,1H3
• InChIKey: MXSDQPIGILQNKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-difluorophenyl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,3-difluorophenyl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-[(2,3-difluorophenyl)acetyl]-4-(3-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): 1.6462903
• LogD (pH = 7.4): 1.7064886
• Log P: 2.630756
• 摩尔折射率: 93.7123 cm^3
• 极化性: 34.648006 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: 2.58
• LOG S: -3.92
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3