5-{[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]amino}-1-(cyclopropylmethyl)azepan-2-one

• ChemBase编号: 314810
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: n1c(onc1CNC1CCN(C(=O)CC1)CC1CC1)C1CCCC1
• Canonical SMILES: O=C1CCC(CCN1CC1CC1)NCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C18H28N4O2/c23-17-8-7-15(9-10-22(17)12-13-5-6-13)19-11-16-20-18(24-21-16)14-3-1-2-4-14/h13-15,19H,1-12H2
• InChIKey: VTJIDDKTZMQEMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]amino}-1-(cyclopropylmethyl)azepan-2-one
• IUPAC传统名: 5-{[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]amino}-1-(cyclopropylmethyl)azepan-2-one
• 别名: 5-{[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]amino}-1-(cyclopropylmethyl)azepan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15571693
• LogD (pH = 7.4): 1.6879666
• Log P: 1.9339429
• 摩尔折射率: 92.1379 cm^3
• 极化性: 35.39013 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 1.66
• LOG S: -3.04
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6