4-benzyl-3-ethyl-1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 706046
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(C(=O)CCN(CC1CC)Cc1nc(on1)COC)Cc1ccccc1
• Canonical SMILES: COCc1onc(n1)CN1CCC(=O)N(C(C1)CC)Cc1ccccc1
• InChI: InChI=1S/C19H26N4O3/c1-3-16-12-22(13-17-20-18(14-25-2)26-21-17)10-9-19(24)23(16)11-15-7-5-4-6-8-15/h4-8,16H,3,9-14H2,1-2H3
• InChIKey: YVBIQIQXFURZMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7709135
• LogD (pH = 7.4): 2.020354
• Log P: 2.024673
• 摩尔折射率: 99.6076 cm^3
• 极化性: 37.996162 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.7
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7