1-(2,3-dihydro-1H-inden-2-yl)-4-(2,3,4-trifluorobenzoyl)-1,4-diazepane

• ChemBase编号: 825369
• 分子式: C21H21F3N2O
• 平均质量: 374.3994496
• 单一同位素质量: 374.16059796
• SMILES: c1(C(=O)N2CCN(C3Cc4c(C3)cccc4)CCC2)c(c(c(cc1)F)F)F
• Canonical SMILES: O=C(c1ccc(c(c1F)F)F)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H21F3N2O/c22-18-7-6-17(19(23)20(18)24)21(27)26-9-3-8-25(10-11-26)16-12-14-4-1-2-5-15(14)13-16/h1-2,4-7,16H,3,8-13H2
• InChIKey: BQCXLSQSUOWKCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0054388
• LogD (pH = 7.4): 2.7774303
• Log P: 3.7192132
• 摩尔折射率: 98.8419 cm^3
• 极化性: 36.448578 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: 2.96
• LOG S: -4.46
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2