4-(2-chloro-4-fluorobenzoyl)-6-methoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 494719
• 分子式: C19H19ClFN3O3
• 平均质量: 391.8238632
• 单一同位素质量: 391.10989738
• SMILES: N1(C(=O)c2c(cc(cc2)F)Cl)CC(=O)N(CC(C1)OC)Cc1cnccc1
• Canonical SMILES: COC1CN(CC(=O)N(C1)Cc1cccnc1)C(=O)c1ccc(cc1Cl)F
• InChI: InChI=1S/C19H19ClFN3O3/c1-27-15-10-23(9-13-3-2-6-22-8-13)18(25)12-24(11-15)19(26)16-5-4-14(21)7-17(16)20/h2-8,15H,9-12H2,1H3
• InChIKey: LMBPCFQCDJCLGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-chloro-4-fluorobenzoyl)-6-methoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 4-(2-chloro-4-fluorobenzoyl)-6-methoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• 别名: 4-(2-chloro-4-fluorobenzoyl)-6-methoxy-1-(3-pyridinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.38803
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4121727
• LogD (pH = 7.4): 1.4834354
• Log P: 1.484445
• 摩尔折射率: 98.8516 cm^3
• 极化性: 37.57945 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.59
• LOG S: -1.69
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3