2-(5-acetylthiophen-3-yl)-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]acetamide

• ChemBase编号: 604761
• 分子式: C17H17NO3S
• 平均质量: 315.38678
• 单一同位素质量: 315.09291441
• SMILES: [C@H]1(c2c(C[C@H]1O)cccc2)NC(=O)Cc1cc(sc1)C(=O)C
• Canonical SMILES: O=C(N[C@H]1[C@H](O)Cc2c1cccc2)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C17H17NO3S/c1-10(19)15-6-11(9-22-15)7-16(21)18-17-13-5-3-2-4-12(13)8-14(17)20/h2-6,9,14,17,20H,7-8H2,1H3,(H,18,21)/t14-,17-/m1/s1
• InChIKey: PQVHQVTXTMEIPD-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.74507
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6920502
• LogD (pH = 7.4): 1.6920484
• Log P: 1.6920502
• 摩尔折射率: 84.9321 cm^3
• 极化性: 32.64113 Å^3
• 极化表面积: 66.4 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: 1.45
• LOG S: -2.74
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4