4-(2-chloro-4-fluorobenzoyl)-6-methoxy-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one

• ChemBase编号: 466044
• 分子式: C20H25ClFN3O4
• 平均质量: 425.8816032
• 单一同位素质量: 425.1517622
• SMILES: N1(C(=O)c2c(cc(cc2)F)Cl)CC(=O)N(CC(C1)OC)CCCN1C(=O)CCC1
• Canonical SMILES: COC1CN(CCCN2CCCC2=O)C(=O)CN(C1)C(=O)c1ccc(cc1Cl)F
• InChI: InChI=1S/C20H25ClFN3O4/c1-29-15-11-24(9-3-8-23-7-2-4-18(23)26)19(27)13-25(12-15)20(28)16-6-5-14(22)10-17(16)21/h5-6,10,15H,2-4,7-9,11-13H2,1H3
• InChIKey: QNJASRRAZGKLAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-chloro-4-fluorobenzoyl)-6-methoxy-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• IUPAC传统名: 4-(2-chloro-4-fluorobenzoyl)-6-methoxy-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• 别名: 4-(2-chloro-4-fluorobenzoyl)-6-methoxy-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.435478
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5101458
• LogD (pH = 7.4): 0.51014584
• Log P: 0.51014584
• 摩尔折射率: 106.4469 cm^3
• 极化性: 40.48012 Å^3
• 极化表面积: 70.16 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: 2.47
• LOG S: -0.72
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5