4-(5-chloro-2-fluorobenzoyl)-1-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 347740
• 分子式: C24H27ClFN3O4
• 平均质量: 475.9402832
• 单一同位素质量: 475.16741226
• SMILES: N1(C(=O)c2c(ccc(c2)Cl)F)CC(=O)N(CC(C1)OCc1ccncc1)CC1CCOCC1
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N1CC(OCc2ccncc2)CN(C(=O)C1)CC1CCOCC1)F
• InChI: InChI=1S/C24H27ClFN3O4/c25-19-1-2-22(26)21(11-19)24(31)29-14-20(33-16-18-3-7-27-8-4-18)13-28(23(30)15-29)12-17-5-9-32-10-6-17/h1-4,7-8,11,17,20H,5-6,9-10,12-16H2
• InChIKey: HWNXECSYEMVXIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-chloro-2-fluorobenzoyl)-1-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-(5-chloro-2-fluorobenzoyl)-1-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-(5-chloro-2-fluorobenzoyl)-6-(4-pyridinylmethoxy)-1-(tetrahydro-2H-pyran-4-ylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.43311
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8018043
• LogD (pH = 7.4): 1.9047009
• Log P: 1.9062319
• 摩尔折射率: 122.1451 cm^3
• 极化性: 46.720154 Å^3
• 极化表面积: 71.97 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: 5
• 质子供体: 0
• Log P: 3.04
• LOG S: -2.32
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 6