1-(propan-2-yl)-4-(pyridin-3-ylmethyl)-6-{[4-(trifluoromethoxy)phenyl]methoxy}-1,4-diazepan-2-one

• ChemBase编号: 646292
• 分子式: C22H26F3N3O3
• 平均质量: 437.4553496
• 单一同位素质量: 437.19262637
• SMILES: N1(C(=O)CN(CC(C1)OCc1ccc(OC(F)(F)F)cc1)Cc1cnccc1)C(C)C
• Canonical SMILES: CC(N1CC(OCc2ccc(cc2)OC(F)(F)F)CN(CC1=O)Cc1cccnc1)C
• InChI: InChI=1S/C22H26F3N3O3/c1-16(2)28-13-20(12-27(14-21(28)29)11-18-4-3-9-26-10-18)30-15-17-5-7-19(8-6-17)31-22(23,24)25/h3-10,16,20H,11-15H2,1-2H3
• InChIKey: YUUDGKAYCDSMEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(propan-2-yl)-4-(pyridin-3-ylmethyl)-6-{[4-(trifluoromethoxy)phenyl]methoxy}-1,4-diazepan-2-one
• IUPAC传统名: 1-isopropyl-4-(pyridin-3-ylmethyl)-6-{[4-(trifluoromethoxy)phenyl]methoxy}-1,4-diazepan-2-one
• 别名: 1-isopropyl-4-(3-pyridinylmethyl)-6-{[4-(trifluoromethoxy)benzyl]oxy}-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4878001
• LogD (pH = 7.4): 3.5265875
• Log P: 3.5855973
• 摩尔折射率: 105.739 cm^3
• 极化性: 41.88473 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.75
• LOG S: -2.5
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6