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

• ChemBase编号: 661510
• 分子式: C20H17N3O2S
• 平均质量: 363.43288
• 单一同位素质量: 363.1041478
• SMILES: n1c(scc1CCNC(=O)c1cc2cc(oc2cc1)C)c1ccncc1
• Canonical SMILES: Cc1oc2c(c1)cc(cc2)C(=O)NCCc1csc(n1)c1ccncc1
• InChI: InChI=1S/C20H17N3O2S/c1-13-10-16-11-15(2-3-18(16)25-13)19(24)22-9-6-17-12-26-20(23-17)14-4-7-21-8-5-14/h2-5,7-8,10-12H,6,9H2,1H3,(H,22,24)
• InChIKey: AOVJHJHGGUCURY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.827078
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9117954
• LogD (pH = 7.4): 2.9150536
• Log P: 2.9150953
• 摩尔折射率: 110.9668 cm^3
• 极化性: 39.73079 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.55
• LOG S: -4.88
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5