2,4-dimethyl-N-{[7-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 325031
• 分子式: C21H21N3O2S
• 平均质量: 379.47534
• 单一同位素质量: 379.13544793
• SMILES: c1(c(nc(s1)C)C)C(=O)NCC1Oc2c(c3ncc(cc3)C)cccc2C1
• Canonical SMILES: Cc1ccc(nc1)c1cccc2c1OC(C2)CNC(=O)c1sc(nc1C)C
• InChI: InChI=1S/C21H21N3O2S/c1-12-7-8-18(22-10-12)17-6-4-5-15-9-16(26-19(15)17)11-23-21(25)20-13(2)24-14(3)27-20/h4-8,10,16H,9,11H2,1-3H3,(H,23,25)
• InChIKey: HNICKRHPCWKJIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.916077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1501637
• LogD (pH = 7.4): 3.1655588
• Log P: 3.165759
• 摩尔折射率: 105.2383 cm^3
• 极化性: 41.347904 Å^3
• 极化表面积: 64.11 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: 3.87
• LOG S: -6.29
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4