N-cycloheptyl-3-{methyl[1-(1,2-oxazol-3-yl)ethyl]amino}propanamide

• ChemBase编号: 384781
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: c1(nocc1)C(N(CCC(=O)NC1CCCCCC1)C)C
• Canonical SMILES: CC(c1ccon1)N(CCC(=O)NC1CCCCCC1)C
• InChI: InChI=1S/C16H27N3O2/c1-13(15-10-12-21-18-15)19(2)11-9-16(20)17-14-7-5-3-4-6-8-14/h10,12-14H,3-9,11H2,1-2H3,(H,17,20)
• InChIKey: WKPVDYBPISYPHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-3-{methyl[1-(1,2-oxazol-3-yl)ethyl]amino}propanamide
• IUPAC传统名: N-cycloheptyl-3-{methyl[1-(1,2-oxazol-3-yl)ethyl]amino}propanamide
• 别名: N-cycloheptyl-3-[(1-isoxazol-3-ylethyl)(methyl)amino]propanamide

理论计算性质

JChem

• Acid pKa: 15.373378
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4548763
• LogD (pH = 7.4): 2.0265985
• Log P: 2.304993
• 摩尔折射率: 83.1325 cm^3
• 极化性: 32.25701 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.31
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6