N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 774222
• 分子式: C16H18N2O2S
• 平均质量: 302.39132
• 单一同位素质量: 302.10889883
• SMILES: [C@H]1(c2c(C[C@@H]1O)cccc2)NC(=O)CCc1c(ncs1)C
• Canonical SMILES: O=C(N[C@H]1[C@@H](O)Cc2c1cccc2)CCc1scnc1C
• InChI: InChI=1S/C16H18N2O2S/c1-10-14(21-9-17-10)6-7-15(20)18-16-12-5-3-2-4-11(12)8-13(16)19/h2-5,9,13,16,19H,6-8H2,1H3,(H,18,20)/t13-,16+/m0/s1
• InChIKey: UIFXNOVFEPBIHN-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.980045
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.588359
• LogD (pH = 7.4): 1.5886872
• Log P: 1.5886923
• 摩尔折射率: 81.9784 cm^3
• 极化性: 31.609186 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.33
• LOG S: -2.54
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4