N2-methyl-N5-[3-(propan-2-yloxy)phenyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-2,5-dicarboxamide

• ChemBase编号: 769081
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: c12c(sc(c1)C(=O)NC)CCN(C(=O)Nc1cc(OC(C)C)ccc1)C2
• Canonical SMILES: CNC(=O)c1cc2c(s1)CCN(C2)C(=O)Nc1cccc(c1)OC(C)C
• InChI: InChI=1S/C19H23N3O3S/c1-12(2)25-15-6-4-5-14(10-15)21-19(24)22-8-7-16-13(11-22)9-17(26-16)18(23)20-3/h4-6,9-10,12H,7-8,11H2,1-3H3,(H,20,23)(H,21,24)
• InChIKey: XCNFPRLKSMRCNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-methyl-N5-[3-(propan-2-yloxy)phenyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-2,5-dicarboxamide
• IUPAC传统名: N5-(3-isopropoxyphenyl)-N2-methyl-4H,6H,7H-thieno[3,2-c]pyridine-2,5-dicarboxamide
• 别名: N~5~-(3-isopropoxyphenyl)-N~2~-methyl-6,7-dihydrothieno[3,2-c]pyridine-2,5(4H)-dicarboxamide

理论计算性质

JChem

• Acid pKa: 12.909691
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8244731
• LogD (pH = 7.4): 2.824472
• Log P: 2.8244734
• 摩尔折射率: 103.7034 cm^3
• 极化性: 38.465782 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.57
• LOG S: -4.12
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4