N-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-3-methoxy-5-methylthiophene-2-carboxamide

• ChemBase编号: 601471
• 分子式: C16H19NO4S
• 平均质量: 321.39136
• 单一同位素质量: 321.10347909
• SMILES: c1(C(=O)N[C@@H]([C@H](c2ccc(cc2)O)O)C)c(cc(s1)C)OC
• Canonical SMILES: COc1cc(sc1C(=O)N[C@@H]([C@H](c1ccc(cc1)O)O)C)C
• InChI: InChI=1S/C16H19NO4S/c1-9-8-13(21-3)15(22-9)16(20)17-10(2)14(19)11-4-6-12(18)7-5-11/h4-8,10,14,18-19H,1-3H3,(H,17,20)/t10-,14-/m1/s1
• InChIKey: BOYBQXAIBIOUFD-QMTHXVAHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-3-methoxy-5-methylthiophene-2-carboxamide
• IUPAC传统名: N-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-3-methoxy-5-methylthiophene-2-carboxamide
• 别名: N-[(1R*,2S*)-2-hydroxy-2-(4-hydroxyphenyl)-1-methylethyl]-3-methoxy-5-methylthiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.471357
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.6557348
• LogD (pH = 7.4): 2.652133
• Log P: 2.655781
• 摩尔折射率: 85.4173 cm^3
• 极化性: 32.487785 Å^3
• 极化表面积: 78.79 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: 4
• 质子供体: 3
• Log P: 1.76
• LOG S: -2.47
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5