N-[3-(hydroxymethyl)phenyl]-5-{1-[(2E)-4-methylpent-2-en-1-yl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 446843
• 分子式: C22H28N2O2S
• 平均质量: 384.53492
• 单一同位素质量: 384.18714915
• SMILES: s1c(ccc1C(=O)Nc1cc(CO)ccc1)C1N(C/C=C/C(C)C)CCC1
• Canonical SMILES: OCc1cccc(c1)NC(=O)c1ccc(s1)C1CCCN1C/C=C/C(C)C
• InChI: InChI=1S/C22H28N2O2S/c1-16(2)6-4-12-24-13-5-9-19(24)20-10-11-21(27-20)22(26)23-18-8-3-7-17(14-18)15-25/h3-4,6-8,10-11,14,16,19,25H,5,9,12-13,15H2,1-2H3,(H,23,26)/b6-4+
• InChIKey: DLAGBJHVRMUDDO-GQCTYLIASA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(hydroxymethyl)phenyl]-5-{1-[(2E)-4-methylpent-2-en-1-yl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-[3-(hydroxymethyl)phenyl]-5-{1-[(2E)-4-methylpent-2-en-1-yl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: N-[3-(hydroxymethyl)phenyl]-5-{1-[(2E)-4-methyl-2-penten-1-yl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 12.106304
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2226791
• LogD (pH = 7.4): 3.97384
• Log P: 4.5995355
• 摩尔折射率: 114.8211 cm^3
• 极化性: 43.032192 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 3.92
• LOG S: -5.35
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7