4-benzyl-3-ethyl-1-[(5-ethylpyridin-2-yl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 369464
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: N1(C(=O)CCN(CC1CC)Cc1ncc(cc1)CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)Cc1ccc(cn1)CC
• InChI: InChI=1S/C22H29N3O/c1-3-18-10-11-20(23-14-18)16-24-13-12-22(26)25(21(4-2)17-24)15-19-8-6-5-7-9-19/h5-11,14,21H,3-4,12-13,15-17H2,1-2H3
• InChIKey: NPVDEHAZMOSGGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-[(5-ethylpyridin-2-yl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-[(5-ethylpyridin-2-yl)methyl]-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[(5-ethyl-2-pyridinyl)methyl]-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): 2.1454356
• LogD (pH = 7.4): 3.457787
• Log P: 3.5838833
• 摩尔折射率: 105.5498 cm^3
• 极化性: 41.227383 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.38
• LOG S: -3.35
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6