3-[2-(morpholin-3-yl)acetamido]thieno[2,3-b]pyridine-2-carboxylic acid

• ChemBase编号: 616449
• 分子式: C14H15N3O4S
• 平均质量: 321.3516
• 单一同位素质量: 321.07832698
• SMILES: c1(c(c2c(s1)nccc2)NC(=O)CC1NCCOC1)C(=O)O
• Canonical SMILES: OC(=O)c1sc2c(c1NC(=O)CC1COCCN1)cccn2
• InChI: InChI=1S/C14H15N3O4S/c18-10(6-8-7-21-5-4-15-8)17-11-9-2-1-3-16-13(9)22-12(11)14(19)20/h1-3,8,15H,4-7H2,(H,17,18)(H,19,20)
• InChIKey: WIKFQFYRDYHONS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(morpholin-3-yl)acetamido]thieno[2,3-b]pyridine-2-carboxylic acid
• IUPAC传统名: 3-[2-(morpholin-3-yl)acetamido]thieno[2,3-b]pyridine-2-carboxylic acid
• 别名: 3-[(3-morpholinylacetyl)amino]thieno[2,3-b]pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5472715
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.2072779
• LogD (pH = 7.4): -1.323242
• Log P: -1.208447
• 摩尔折射率: 80.6755 cm^3
• 极化性: 31.119743 Å^3
• 极化表面积: 100.55 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: 6
• 质子供体: 3
• Log P: 1.26
• LOG S: -2.62
• 极化表面积: 100.55 Å^2
• 可自由旋转的化学键: 4