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

• ChemBase编号: 478782
• 分子式: C24H28FN5O2
• 平均质量: 437.5098232
• 单一同位素质量: 437.22270338
• SMILES: N1(C(=O)CN(Cc2n(c3ncccn3)ccc2)CC(C1)OCc1ccc(F)cc1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)COC1CN(CC(=O)N(C1)C(C)C)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C24H28FN5O2/c1-18(2)30-15-22(32-17-19-6-8-20(25)9-7-19)14-28(16-23(30)31)13-21-5-3-12-29(21)24-26-10-4-11-27-24/h3-12,18,22H,13-17H2,1-2H3
• InChIKey: YTNBNSQMQSEEEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4-fluorophenyl)methoxy]-1-(propan-2-yl)-4-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-1,4-diazepan-2-one
• IUPAC传统名: 6-[(4-fluorophenyl)methoxy]-1-isopropyl-4-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}-1,4-diazepan-2-one
• 别名: 6-[(4-fluorobenzyl)oxy]-1-isopropyl-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): 2.0665774
• LogD (pH = 7.4): 3.094356
• Log P: 3.1516554
• 摩尔折射率: 131.2822 cm^3
• 极化性: 46.222214 Å^3
• 极化表面积: 63.49 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: 4.15
• LOG S: -3.08
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6