1-[2-(difluoromethoxy)benzoyl]-4-(2-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 857257
• 分子式: C19H21F2N3O2
• 平均质量: 361.3857464
• 单一同位素质量: 361.16018337
• SMILES: C(=O)(c1c(OC(F)F)cccc1)N1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: FC(Oc1ccccc1C(=O)N1CCCN(CC1)c1ccnc(c1)C)F
• InChI: InChI=1S/C19H21F2N3O2/c1-14-13-15(7-8-22-14)23-9-4-10-24(12-11-23)18(25)16-5-2-3-6-17(16)26-19(20)21/h2-3,5-8,13,19H,4,9-12H2,1H3
• InChIKey: YXSPPQAJSILPNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(difluoromethoxy)benzoyl]-4-(2-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-[2-(difluoromethoxy)benzoyl]-4-(2-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-[2-(difluoromethoxy)benzoyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3042859
• LogD (pH = 7.4): 1.4992335
• Log P: 2.7522225
• 摩尔折射率: 95.2505 cm^3
• 极化性: 35.229248 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: 2.02
• LOG S: -3.56
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4