1-(4-fluorophenyl)-4-[6-methoxy-3-oxo-4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]butane-1,4-dione

• ChemBase编号: 414142
• 分子式: C22H24FN3O4
• 平均质量: 413.4420632
• 单一同位素质量: 413.17508448
• SMILES: N1(C(=O)CN(C(=O)CCC(=O)c2ccc(cc2)F)CC(C1)OC)Cc1cnccc1
• Canonical SMILES: COC1CN(CC(=O)N(C1)Cc1cccnc1)C(=O)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C22H24FN3O4/c1-30-19-13-25(12-16-3-2-10-24-11-16)22(29)15-26(14-19)21(28)9-8-20(27)17-4-6-18(23)7-5-17/h2-7,10-11,19H,8-9,12-15H2,1H3
• InChIKey: CZNPXKYAAHFVCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-[6-methoxy-3-oxo-4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]butane-1,4-dione
• IUPAC传统名: 1-(4-fluorophenyl)-4-[6-methoxy-3-oxo-4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]butane-1,4-dione
• 别名: 4-[4-(4-fluorophenyl)-4-oxobutanoyl]-6-methoxy-1-(3-pyridinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 14.978498
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.53305537
• LogD (pH = 7.4): 0.604318
• Log P: 0.60532767
• 摩尔折射率: 108.0867 cm^3
• 极化性: 41.434086 Å^3
• 极化表面积: 79.81 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: 5
• 质子供体: 0
• Log P: 2.56
• LOG S: -0.91
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 6