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

• ChemBase编号: 322586
• 分子式: C25H23ClFN3O3
• 平均质量: 467.9198232
• 单一同位素质量: 467.14119751
• SMILES: N1(C(=O)c2c(F)cccc2Cl)CC(=O)N(CC(C1)OCc1ccccc1)Cc1cnccc1
• Canonical SMILES: O=C1CN(CC(CN1Cc1cccnc1)OCc1ccccc1)C(=O)c1c(F)cccc1Cl
• InChI: InChI=1S/C25H23ClFN3O3/c26-21-9-4-10-22(27)24(21)25(32)30-15-20(33-17-18-6-2-1-3-7-18)14-29(23(31)16-30)13-19-8-5-11-28-12-19/h1-12,20H,13-17H2
• InChIKey: OLSFSSVCIBMFSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.38796
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1366458
• LogD (pH = 7.4): 3.2079084
• Log P: 3.208918
• 摩尔折射率: 123.4642 cm^3
• 极化性: 47.096703 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.45
• LOG S: -4.3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6