2-methyl-N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}-1-benzofuran-5-carboxamide

• ChemBase编号: 704114
• 分子式: C18H19N3O3S
• 平均质量: 357.42676
• 单一同位素质量: 357.11471248
• SMILES: c1(nc(cs1)CNC(=O)c1cc2cc(oc2cc1)C)N1CCOCC1
• Canonical SMILES: Cc1oc2c(c1)cc(cc2)C(=O)NCc1csc(n1)N1CCOCC1
• InChI: InChI=1S/C18H19N3O3S/c1-12-8-14-9-13(2-3-16(14)24-12)17(22)19-10-15-11-25-18(20-15)21-4-6-23-7-5-21/h2-3,8-9,11H,4-7,10H2,1H3,(H,19,22)
• InChIKey: DCOPFLWJAGRZIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}-1-benzofuran-5-carboxamide
• IUPAC传统名: 2-methyl-N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}-1-benzofuran-5-carboxamide
• 别名: 2-methyl-N-{[2-(4-morpholinyl)-1,3-thiazol-4-yl]methyl}-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.603742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.444421
• LogD (pH = 7.4): 2.4447737
• Log P: 2.4447782
• 摩尔折射率: 96.2991 cm^3
• 极化性: 36.989964 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: 1.4
• LOG S: -3.0
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4