1-(2,3-difluoro-4-methoxybenzoyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 739585
• 分子式: C19H21F2N3O2
• 平均质量: 361.3857464
• 单一同位素质量: 361.16018337
• SMILES: c1(C(=O)N2CCN(c3c(cncc3)C)CCC2)c(c(c(cc1)OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)C(=O)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C19H21F2N3O2/c1-13-12-22-7-6-15(13)23-8-3-9-24(11-10-23)19(25)14-4-5-16(26-2)18(21)17(14)20/h4-7,12H,3,8-11H2,1-2H3
• InChIKey: LLMYNSOYFRSJKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-difluoro-4-methoxybenzoyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-(2,3-difluoro-4-methoxybenzoyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-(2,3-difluoro-4-methoxybenzoyl)-4-(3-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): 1.5084536
• LogD (pH = 7.4): 1.5686522
• Log P: 2.4929194
• 摩尔折射率: 96.1241 cm^3
• 极化性: 35.16189 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 1.88
• LOG S: -3.44
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3