N-(2-hydroxyethyl)-5-{1-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 575669
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: N1(C(=O)Cc2cn(cc2)C)C(c2sc(C(=O)NCCO)cc2)CCC1
• Canonical SMILES: OCCNC(=O)c1ccc(s1)C1CCCN1C(=O)Cc1ccn(c1)C
• InChI: InChI=1S/C18H23N3O3S/c1-20-9-6-13(12-20)11-17(23)21-8-2-3-14(21)15-4-5-16(25-15)18(24)19-7-10-22/h4-6,9,12,14,22H,2-3,7-8,10-11H2,1H3,(H,19,24)
• InChIKey: BOJVFKPDBWKLRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-5-{1-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-5-{1-[2-(1-methylpyrrol-3-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: N-(2-hydroxyethyl)-5-{1-[(1-methyl-1H-pyrrol-3-yl)acetyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.910788
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1745366
• LogD (pH = 7.4): 1.1745365
• Log P: 1.1745366
• 摩尔折射率: 97.4019 cm^3
• 极化性: 36.7723 Å^3
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.36
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 6