6-(benzyloxy)-4-[(3-fluorophenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one

• ChemBase编号: 757399
• 分子式: C26H32FN3O3
• 平均质量: 453.5489832
• 单一同位素质量: 453.24277012
• SMILES: N1(C(=O)CN(CC(C1)OCc1ccccc1)Cc1cc(F)ccc1)CCCN1C(=O)CCC1
• Canonical SMILES: Fc1cccc(c1)CN1CC(OCc2ccccc2)CN(C(=O)C1)CCCN1CCCC1=O
• InChI: InChI=1S/C26H32FN3O3/c27-23-10-4-9-22(15-23)16-28-17-24(33-20-21-7-2-1-3-8-21)18-30(26(32)19-28)14-6-13-29-12-5-11-25(29)31/h1-4,7-10,15,24H,5-6,11-14,16-20H2
• InChIKey: WUGYFCAUTMNBBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-4-[(3-fluorophenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-(benzyloxy)-4-[(3-fluorophenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• 别名: 6-(benzyloxy)-4-(3-fluorobenzyl)-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3160182
• LogD (pH = 7.4): 2.231819
• Log P: 2.2739787
• 摩尔折射率: 125.9256 cm^3
• 极化性: 48.535927 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.42
• LOG S: -1.63
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 9