3,6-dimethyl-N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}-1-benzofuran-2-carboxamide

• ChemBase编号: 512852
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)NCc1nc(sc1)N1CCOCC1
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)NCc1csc(n1)N1CCOCC1
• InChI: InChI=1S/C19H21N3O3S/c1-12-3-4-15-13(2)17(25-16(15)9-12)18(23)20-10-14-11-26-19(21-14)22-5-7-24-8-6-22/h3-4,9,11H,5-8,10H2,1-2H3,(H,20,23)
• InChIKey: KZBNHROHHCKZLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}-1-benzofuran-2-carboxamide
• IUPAC传统名: 3,6-dimethyl-N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}-1-benzofuran-2-carboxamide
• 别名: 3,6-dimethyl-N-{[2-(4-morpholinyl)-1,3-thiazol-4-yl]methyl}-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.871672
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1917036
• LogD (pH = 7.4): 3.1920562
• Log P: 3.1920607
• 摩尔折射率: 101.1093 cm^3
• 极化性: 38.758568 Å^3
• 极化表面积: 67.6 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: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.84
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4