1-(2,6-difluoro-3-methylbenzoyl)-4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane

• ChemBase编号: 484651
• 分子式: C22H24F2N2O
• 平均质量: 370.4355664
• 单一同位素质量: 370.18566984
• SMILES: c1(C(=O)N2CCN(C3Cc4c(C3)cccc4)CCC2)c(c(ccc1F)C)F
• Canonical SMILES: Fc1ccc(c(c1C(=O)N1CCCN(CC1)C1Cc2c(C1)cccc2)F)C
• InChI: InChI=1S/C22H24F2N2O/c1-15-7-8-19(23)20(21(15)24)22(27)26-10-4-9-25(11-12-26)18-13-16-5-2-3-6-17(16)14-18/h2-3,5-8,18H,4,9-14H2,1H3
• InChIKey: KGUBTDDQGVWFNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-difluoro-3-methylbenzoyl)-4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane
• IUPAC传统名: 1-(2,6-difluoro-3-methylbenzoyl)-4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane
• 别名: 1-(2,6-difluoro-3-methylbenzoyl)-4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4114414
• LogD (pH = 7.4): 3.1849701
• Log P: 4.089933
• 摩尔折射率: 103.6667 cm^3
• 极化性: 38.491196 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.25
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2