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

• ChemBase编号: 765862
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)NCc1nc(sc1)N1CCCC1
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C19H21N3O2S/c1-12-5-6-15-13(2)17(24-16(15)9-12)18(23)20-10-14-11-25-19(21-14)22-7-3-4-8-22/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,20,23)
• InChIKey: BLGUZOJPCIWKLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.871914
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8159802
• LogD (pH = 7.4): 3.8163538
• Log P: 3.8163586
• 摩尔折射率: 99.5758 cm^3
• 极化性: 38.05099 Å^3
• 极化表面积: 58.37 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: 1
• Log P: 3.24
• LOG S: -4.56
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4