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

• ChemBase编号: 818465
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N[C@H]1[C@H](OCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C20H26N2O2S/c1-13(2)20-21-14(3)18(25-20)19(23)22-16-10-7-11-17(16)24-12-15-8-5-4-6-9-15/h4-6,8-9,13,16-17H,7,10-12H2,1-3H3,(H,22,23)/t16-,17-/m1/s1
• InChIKey: LWMNSXHJUXTTFV-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.95083
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.984092
• LogD (pH = 7.4): 3.9841485
• Log P: 3.9841492
• 摩尔折射率: 100.3977 cm^3
• 极化性: 38.76025 Å^3
• 极化表面积: 51.22 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: 1
• Log P: 3.74
• LOG S: -5.01
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6