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

• ChemBase编号: 353952
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C(=O)(N1CC(N(C(=O)CC1)Cc1ccccc1)CC)c1ncccc1OC
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1ncccc1OC
• InChI: InChI=1S/C21H25N3O3/c1-3-17-15-23(21(26)20-18(27-2)10-7-12-22-20)13-11-19(25)24(17)14-16-8-5-4-6-9-16/h4-10,12,17H,3,11,13-15H2,1-2H3
• InChIKey: QTISFLIBSDLRGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.129179
• LogD (pH = 7.4): 2.129196
• Log P: 2.129196
• 摩尔折射率: 102.8501 cm^3
• 极化性: 39.597187 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.83
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5