N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 750585
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: c1(C(=O)N[C@H]2[C@H](OCc3ccccc3)CCC2)c(nc(s1)C)C
• Canonical SMILES: Cc1sc(c(n1)C)C(=O)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C18H22N2O2S/c1-12-17(23-13(2)19-12)18(21)20-15-9-6-10-16(15)22-11-14-7-4-3-5-8-14/h3-5,7-8,15-16H,6,9-11H2,1-2H3,(H,20,21)/t15-,16-/m1/s1
• InChIKey: LUYPUAWUVSGDSS-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
• 别名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.029764
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.740534
• LogD (pH = 7.4): 2.7406259
• Log P: 2.740627
• 摩尔折射率: 91.1963 cm^3
• 极化性: 35.08291 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.05
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5