N-(3-hydroxypropyl)-1-methyl-N-[(5-methylthiophen-2-yl)methyl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 437470
• 分子式: C15H20N2O2S
• 平均质量: 292.3965
• 单一同位素质量: 292.12454889
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)CCCO)n(ccc1)C
• Canonical SMILES: OCCCN(C(=O)c1cccn1C)Cc1ccc(s1)C
• InChI: InChI=1S/C15H20N2O2S/c1-12-6-7-13(20-12)11-17(9-4-10-18)15(19)14-5-3-8-16(14)2/h3,5-8,18H,4,9-11H2,1-2H3
• InChIKey: CBYXSMKKIOUUOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-1-methyl-N-[(5-methylthiophen-2-yl)methyl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-(3-hydroxypropyl)-1-methyl-N-[(5-methylthiophen-2-yl)methyl]pyrrole-2-carboxamide
• 别名: N-(3-hydroxypropyl)-1-methyl-N-[(5-methyl-2-thienyl)methyl]-1H-pyrrole-2-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -3.07
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 1
• Log P: 2.03

JChem

• 摩尔折射率: 82.1793 cm^3
• 极化性: 30.641396 Å^3
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.932487
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1478724
• LogD (pH = 7.4): 2.1478727
• Log P: 2.1478727