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

• ChemBase编号: 412393
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)CCN(CC1CC)Cc1oc(nn1)C1CC1)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C20H26N4O2/c1-2-17-13-23(14-18-21-22-20(26-18)16-8-9-16)11-10-19(25)24(17)12-15-6-4-3-5-7-15/h3-7,16-17H,2,8-14H2,1H3
• InChIKey: PMYMGVYCASEECT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.87524974
• LogD (pH = 7.4): 1.6879437
• Log P: 1.7195609
• 摩尔折射率: 100.6792 cm^3
• 极化性: 38.327435 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.79
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6