2-methyl-1-[2-(pyridin-3-yl)acetyl]-1,4-diazepan-5-one

• ChemBase编号: 641807
• 分子式: C13H17N3O2
• 平均质量: 247.29298
• 单一同位素质量: 247.1320768
• SMILES: N1(C(=O)Cc2cnccc2)CCC(=O)NCC1C
• Canonical SMILES: O=C1NCC(N(CC1)C(=O)Cc1cccnc1)C
• InChI: InChI=1S/C13H17N3O2/c1-10-8-15-12(17)4-6-16(10)13(18)7-11-3-2-5-14-9-11/h2-3,5,9-10H,4,6-8H2,1H3,(H,15,17)
• InChIKey: CBQUCQNKXHCACE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[2-(pyridin-3-yl)acetyl]-1,4-diazepan-5-one
• IUPAC传统名: 2-methyl-1-[2-(pyridin-3-yl)acetyl]-1,4-diazepan-5-one
• 别名: 2-methyl-1-(pyridin-3-ylacetyl)-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.154515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.67052305
• LogD (pH = 7.4): -0.59063613
• Log P: -0.5894892
• 摩尔折射率: 66.777 cm^3
• 极化性: 25.864311 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -1.32
• LOG S: 0.11
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 2