N-(2-ethyl-3-methyl-1-benzofuran-7-yl)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 772474
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: C(=O)(N1C(c2nccs2)CCC1)Nc1c2oc(c(c2ccc1)C)CC
• Canonical SMILES: CCc1oc2c(c1C)cccc2NC(=O)N1CCCC1c1nccs1
• InChI: InChI=1S/C19H21N3O2S/c1-3-16-12(2)13-6-4-7-14(17(13)24-16)21-19(23)22-10-5-8-15(22)18-20-9-11-25-18/h4,6-7,9,11,15H,3,5,8,10H2,1-2H3,(H,21,23)
• InChIKey: KLGSOHAZIQQLBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethyl-3-methyl-1-benzofuran-7-yl)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-(2-ethyl-3-methyl-1-benzofuran-7-yl)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
• 别名: N-(2-ethyl-3-methyl-1-benzofuran-7-yl)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.425655
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7934122
• LogD (pH = 7.4): 3.7935364
• Log P: 3.7935774
• 摩尔折射率: 99.3814 cm^3
• 极化性: 38.25429 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.7
• LOG S: -4.95
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3