1-(2-fluoro-6-methoxybenzoyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 566876
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: C(=O)(c1c(F)cccc1OC)N1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: COc1cccc(c1C(=O)N1CCCN(CC1)c1ccnc(c1)C)F
• InChI: InChI=1S/C19H22FN3O2/c1-14-13-15(7-8-21-14)22-9-4-10-23(12-11-22)19(24)18-16(20)5-3-6-17(18)25-2/h3,5-8,13H,4,9-12H2,1-2H3
• InChIKey: ZSXDAQAVJPFYLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluoro-6-methoxybenzoyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-(2-fluoro-6-methoxybenzoyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-(2-fluoro-6-methoxybenzoyl)-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): 0.52022964
• LogD (pH = 7.4): 0.7151772
• Log P: 1.9681662
• 摩尔折射率: 95.458 cm^3
• 极化性: 35.4365 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: 1.52
• LOG S: -3.0
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3