3-{2-[ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})amino]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 532482
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN(Cc1nc(on1)CC(C)C)CC
• Canonical SMILES: CCN(Cc1noc(n1)CC(C)C)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C18H24N4O3/c1-4-21(12-16-19-17(25-20-16)11-13(2)3)9-10-22-14-7-5-6-8-15(14)24-18(22)23/h5-8,13H,4,9-12H2,1-3H3
• InChIKey: WSTKDNCMWYGRBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})amino]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC传统名: 3-{2-[ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})amino]ethyl}-1,3-benzoxazol-2-one
• 别名: 3-(2-{ethyl[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]amino}ethyl)-1,3-benzoxazol-2(3H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.526728
• LogD (pH = 7.4): 3.0089822
• Log P: 3.0204084
• 摩尔折射率: 95.1044 cm^3
• 极化性: 36.05237 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.91
• LOG S: -3.19
• 极化表面积: 77.3 Å^2
• 可自由旋转的化学键: 8