6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-1,4-diazepan-2-one

• ChemBase编号: 605607
• 分子式: C25H30FN5O2
• 平均质量: 451.5364032
• 单一同位素质量: 451.23835345
• SMILES: n1(c(CN2CC(=O)N(CC(C2)OCc2c(F)cccc2)CC(C)C)ccc1)c1ncccn1
• Canonical SMILES: CC(CN1CC(OCc2ccccc2F)CN(CC1=O)Cc1cccn1c1ncccn1)C
• InChI: InChI=1S/C25H30FN5O2/c1-19(2)13-30-16-22(33-18-20-7-3-4-9-23(20)26)15-29(17-24(30)32)14-21-8-5-12-31(21)25-27-10-6-11-28-25/h3-12,19,22H,13-18H2,1-2H3
• InChIKey: NANCSLAAYMJBQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-1,4-diazepan-2-one
• IUPAC传统名: 6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}-1,4-diazepan-2-one
• 别名: 6-[(2-fluorobenzyl)oxy]-1-isobutyl-4-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-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): 2.778888
• LogD (pH = 7.4): 3.5910099
• Log P: 3.6225758
• 摩尔折射率: 135.859 cm^3
• 极化性: 48.060043 Å^3
• 极化表面积: 63.49 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: 6
• 质子供体: 0
• Log P: 4.77
• LOG S: -2.83
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7