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

• ChemBase编号: 449945
• 分子式: C16H27N3OS
• 平均质量: 309.47008
• 单一同位素质量: 309.1874835
• SMILES: n1c(sc(c1C)CNC(C(=O)NC1CCCC1)C)C(C)C
• Canonical SMILES: CC(C(=O)NC1CCCC1)NCc1sc(nc1C)C(C)C
• InChI: InChI=1S/C16H27N3OS/c1-10(2)16-18-11(3)14(21-16)9-17-12(4)15(20)19-13-7-5-6-8-13/h10,12-13,17H,5-9H2,1-4H3,(H,19,20)
• InChIKey: MYCFSTGALSJCSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.391692
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5436132
• LogD (pH = 7.4): 2.2121305
• Log P: 2.6389668
• 摩尔折射率: 86.2427 cm^3
• 极化性: 33.884895 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: 2.62
• LOG S: -3.69
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 6