6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-1-(2-methylpropyl)-4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-1,4-diazepan-2-one

• ChemBase编号: 563018
• 分子式: C26H33N5O4
• 平均质量: 479.57132
• 单一同位素质量: 479.25325456
• SMILES: c1(c(onc1C)C)COC1CN(C(=O)CN(C1)Cc1ccc(Oc2ncccn2)cc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2c(C)noc2C)CN(CC1=O)Cc1ccc(cc1)Oc1ncccn1)C
• InChI: InChI=1S/C26H33N5O4/c1-18(2)12-31-15-23(33-17-24-19(3)29-35-20(24)4)14-30(16-25(31)32)13-21-6-8-22(9-7-21)34-26-27-10-5-11-28-26/h5-11,18,23H,12-17H2,1-4H3
• InChIKey: FMORVDJKUAZFNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-1-(2-methylpropyl)-4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-1,4-diazepan-2-one
• IUPAC传统名: 6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-1-(2-methylpropyl)-4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-1,4-diazepan-2-one
• 别名: 6-[(3,5-dimethyl-4-isoxazolyl)methoxy]-1-isobutyl-4-[4-(2-pyrimidinyloxy)benzyl]-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9699872
• LogD (pH = 7.4): 2.764124
• Log P: 2.7941182
• 摩尔折射率: 133.4367 cm^3
• 极化性: 50.941273 Å^3
• 极化表面积: 93.82 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 3.9
• LOG S: -2.88
• 极化表面积: 93.82 Å^2
• 可自由旋转的化学键: 8