2-methyl-6-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]-4H-pyran-4-one

• ChemBase编号: 640631
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(C(=O)N2CCN(Cc3ncccc3)CCC2)cc(=O)cc(o1)C
• Canonical SMILES: Cc1cc(=O)cc(o1)C(=O)N1CCCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C18H21N3O3/c1-14-11-16(22)12-17(24-14)18(23)21-8-4-7-20(9-10-21)13-15-5-2-3-6-19-15/h2-3,5-6,11-12H,4,7-10,13H2,1H3
• InChIKey: YSCVHRVLYNNNPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]-4H-pyran-4-one
• IUPAC传统名: 2-methyl-6-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyran-4-one
• 别名: 2-methyl-6-{[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]carbonyl}-4H-pyran-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.040518258
• LogD (pH = 7.4): 0.54431576
• Log P: 0.5566402
• 摩尔折射率: 93.5245 cm^3
• 极化性: 34.933434 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.37
• LOG S: -1.28
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3