4-benzyl-1-(3,5-difluoropyridine-2-carbonyl)-3-ethyl-1,4-diazepan-5-one

• ChemBase编号: 729042
• 分子式: C20H21F2N3O2
• 平均质量: 373.3964464
• 单一同位素质量: 373.16018337
• SMILES: c1(C(=O)N2CC(N(C(=O)CC2)Cc2ccccc2)CC)ncc(cc1F)F
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1ncc(cc1F)F
• InChI: InChI=1S/C20H21F2N3O2/c1-2-16-13-24(20(27)19-17(22)10-15(21)11-23-19)9-8-18(26)25(16)12-14-6-4-3-5-7-14/h3-7,10-11,16H,2,8-9,12-13H2,1H3
• InChIKey: WJKZBGGFRCRKJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-(3,5-difluoropyridine-2-carbonyl)-3-ethyl-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-1-(3,5-difluoropyridine-2-carbonyl)-3-ethyl-1,4-diazepan-5-one
• 别名: 4-benzyl-1-[(3,5-difluoropyridin-2-yl)carbonyl]-3-ethyl-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.572271
• LogD (pH = 7.4): 2.572271
• Log P: 2.572271
• 摩尔折射率: 96.8197 cm^3
• 极化性: 36.477818 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.44
• LOG S: -3.15
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4