N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 842392
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: n1c(c(sc1)CCC(=O)N[C@H]1[C@H](OCc2ccccc2)CCC1)C
• Canonical SMILES: O=C(N[C@@H]1CCC[C@H]1OCc1ccccc1)CCc1scnc1C
• InChI: InChI=1S/C19H24N2O2S/c1-14-18(24-13-20-14)10-11-19(22)21-16-8-5-9-17(16)23-12-15-6-3-2-4-7-15/h2-4,6-7,13,16-17H,5,8-12H2,1H3,(H,21,22)/t16-,17-/m1/s1
• InChIKey: MQHIIHRCBHDDNU-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.321962
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.041963
• LogD (pH = 7.4): 3.0422924
• Log P: 3.0422964
• 摩尔折射率: 95.562 cm^3
• 极化性: 37.19733 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.77
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 7