1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 493467
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: N1(C(=O)CCN(CC1C(C)C)Cc1nc(on1)C(C)(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)Cc1noc(n1)C(C)(C)C)C
• InChI: InChI=1S/C19H32N4O2/c1-13(2)15-11-22(9-8-17(24)23(15)10-14-6-7-14)12-16-20-18(25-21-16)19(3,4)5/h13-15H,6-12H2,1-5H3
• InChIKey: RXHKHFZDPBDQLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-5-one
• 别名: 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4-(cyclopropylmethyl)-3-isopropyl-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): 3.0526342
• LogD (pH = 7.4): 3.4305542
• Log P: 3.4383075
• 摩尔折射率: 98.6576 cm^3
• 极化性: 37.948944 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: 3.15
• LOG S: -4.43
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6