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

• ChemBase编号: 633552
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C(=O)CCN(CC1CC)Cc1nc(oc1)C)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)Cc1coc(n1)C
• InChI: InChI=1S/C19H25N3O2/c1-3-18-13-21(12-17-14-24-15(2)20-17)10-9-19(23)22(18)11-16-7-5-4-6-8-16/h4-8,14,18H,3,9-13H2,1-2H3
• InChIKey: ZBNYMTRTLURLTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[(2-methyl-1,3-oxazol-4-yl)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): 0.7765596
• LogD (pH = 7.4): 1.8445792
• Log P: 1.9085218
• 摩尔折射率: 93.2146 cm^3
• 极化性: 36.239086 Å^3
• 极化表面积: 49.58 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: 1.83
• LOG S: -3.15
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5