3-(4-methyl-1,3-thiazol-5-yl)-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

• ChemBase编号: 668480
• 分子式: C21H21N3O2S
• 平均质量: 379.47534
• 单一同位素质量: 379.13544793
• SMILES: c12OC(Cc2cccc1c1ccncc1)CNC(=O)CCc1c(ncs1)C
• Canonical SMILES: O=C(CCc1scnc1C)NCC1Cc2c(O1)c(ccc2)c1ccncc1
• InChI: InChI=1S/C21H21N3O2S/c1-14-19(27-13-24-14)5-6-20(25)23-12-17-11-16-3-2-4-18(21(16)26-17)15-7-9-22-10-8-15/h2-4,7-10,13,17H,5-6,11-12H2,1H3,(H,23,25)
• InChIKey: ARLAGRUDTKKSKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• 别名: 3-(4-methyl-1,3-thiazol-5-yl)-N-{[7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.172915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.515397
• LogD (pH = 7.4): 2.5674412
• Log P: 2.5681567
• 摩尔折射率: 104.9348 cm^3
• 极化性: 41.702557 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -5.48
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6