4-(2,6-dimethylpyrimidine-4-carbonyl)-1-(propan-2-yl)-6-{[4-(trifluoromethoxy)phenyl]methoxy}-1,4-diazepan-2-one

• ChemBase编号: 397931
• 分子式: C23H27F3N4O4
• 平均质量: 480.4800896
• 单一同位素质量: 480.19844002
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)CC(=O)N(CC(C1)OCc1ccc(OC(F)(F)F)cc1)C(C)C
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CC(OCc2ccc(cc2)OC(F)(F)F)CN(C(=O)C1)C(C)C
• InChI: InChI=1S/C23H27F3N4O4/c1-14(2)30-11-19(33-13-17-5-7-18(8-6-17)34-23(24,25)26)10-29(12-21(30)31)22(32)20-9-15(3)27-16(4)28-20/h5-9,14,19H,10-13H2,1-4H3
• InChIKey: GBJUNLNMQIJKJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylpyrimidine-4-carbonyl)-1-(propan-2-yl)-6-{[4-(trifluoromethoxy)phenyl]methoxy}-1,4-diazepan-2-one
• IUPAC传统名: 4-(2,6-dimethylpyrimidine-4-carbonyl)-1-isopropyl-6-{[4-(trifluoromethoxy)phenyl]methoxy}-1,4-diazepan-2-one
• 别名: 4-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-1-isopropyl-6-{[4-(trifluoromethoxy)benzyl]oxy}-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.405561
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.4272003
• LogD (pH = 7.4): 3.4272988
• Log P: 3.4273
• 摩尔折射率: 113.7332 cm^3
• 极化性: 44.147438 Å^3
• 极化表面积: 84.86 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: 6
• 质子供体: 0
• Log P: 4.28
• LOG S: -4.08
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 5