N-cyclopentyl-2-{methyl[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]amino}propanamide

• ChemBase编号: 459443
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1c(noc1c1ccccc1)CN(C(C(=O)NC1CCCC1)C)C
• Canonical SMILES: CN(C(C(=O)NC1CCCC1)C)Cc1noc(n1)c1ccccc1
• InChI: InChI=1S/C18H24N4O2/c1-13(17(23)19-15-10-6-7-11-15)22(2)12-16-20-18(24-21-16)14-8-4-3-5-9-14/h3-5,8-9,13,15H,6-7,10-12H2,1-2H3,(H,19,23)
• InChIKey: AKOQOHQEWBIUEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.065751
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8343525
• LogD (pH = 7.4): 3.013125
• Log P: 3.0159545
• 摩尔折射率: 103.5397 cm^3
• 极化性: 36.135353 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: 2.41
• LOG S: -3.65
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6