4-(cyclopropylmethyl)-3-(propan-2-yl)-1-(4,4,4-trifluorobutyl)-1,4-diazepan-5-one

• ChemBase编号: 745493
• 分子式: C16H27F3N2O
• 平均质量: 320.3935896
• 单一同位素质量: 320.20754815
• SMILES: N1(C(=O)CCN(CC1C(C)C)CCCC(F)(F)F)CC1CC1
• Canonical SMILES: CC(C1CN(CCCC(F)(F)F)CCC(=O)N1CC1CC1)C
• InChI: InChI=1S/C16H27F3N2O/c1-12(2)14-11-20(8-3-7-16(17,18)19)9-6-15(22)21(14)10-13-4-5-13/h12-14H,3-11H2,1-2H3
• InChIKey: NWBJJCCTIXEMCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-3-(propan-2-yl)-1-(4,4,4-trifluorobutyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-(4,4,4-trifluorobutyl)-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-(4,4,4-trifluorobutyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.31372014
• LogD (pH = 7.4): 2.087691
• Log P: 2.972758
• 摩尔折射率: 80.432 cm^3
• 极化性: 30.70828 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.2
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6