N-[3-(cyclopentyloxy)propyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 776028
• 分子式: C15H24N2O2S
• 平均质量: 296.42826
• 单一同位素质量: 296.15584902
• SMILES: n1c(c(sc1)CCC(=O)NCCCOC1CCCC1)C
• Canonical SMILES: O=C(CCc1scnc1C)NCCCOC1CCCC1
• InChI: InChI=1S/C15H24N2O2S/c1-12-14(20-11-17-12)7-8-15(18)16-9-4-10-19-13-5-2-3-6-13/h11,13H,2-10H2,1H3,(H,16,18)
• InChIKey: JKDVSGFUBUOXNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclopentyloxy)propyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-[3-(cyclopentyloxy)propyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-[3-(cyclopentyloxy)propyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.582068
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7622514
• LogD (pH = 7.4): 1.7625805
• Log P: 1.7625847
• 摩尔折射率: 80.7456 cm^3
• 极化性: 31.309275 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.71
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 8