N-cyclooctyl-2-[(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)amino]acetamide

• ChemBase编号: 334734
• 分子式: C18H29N3OS
• 平均质量: 335.50736
• 单一同位素质量: 335.20313356
• SMILES: n1c(sc2c1CCC2)CCNCC(=O)NC1CCCCCCC1
• Canonical SMILES: O=C(NC1CCCCCCC1)CNCCc1sc2c(n1)CCC2
• InChI: InChI=1S/C18H29N3OS/c22-17(20-14-7-4-2-1-3-5-8-14)13-19-12-11-18-21-15-9-6-10-16(15)23-18/h14,19H,1-13H2,(H,20,22)
• InChIKey: WLFHMDBKAQTSQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-2-[(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)amino]acetamide
• IUPAC传统名: N-cyclooctyl-2-[(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)amino]acetamide
• 别名: N-cyclooctyl-2-{[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 15.427161
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4124541
• LogD (pH = 7.4): 2.126987
• Log P: 3.097732
• 摩尔折射率: 93.956 cm^3
• 极化性: 36.759663 Å^3
• 极化表面积: 54.02 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: 3
• 质子供体: 2
• Log P: 3.34
• LOG S: -4.5
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 6