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

• ChemBase编号: 386654
• 分子式: C18H16N4O2S
• 平均质量: 352.41024
• 单一同位素质量: 352.09939677
• SMILES: c1(nc(sc1)C)C(=O)NCC1Oc2c(c3ncccn3)cccc2C1
• Canonical SMILES: Cc1scc(n1)C(=O)NCC1Cc2c(O1)c(ccc2)c1ncccn1
• InChI: InChI=1S/C18H16N4O2S/c1-11-22-15(10-25-11)18(23)21-9-13-8-12-4-2-5-14(16(12)24-13)17-19-6-3-7-20-17/h2-7,10,13H,8-9H2,1H3,(H,21,23)
• InChIKey: XPAHINGSWCIULQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.612
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2818377
• LogD (pH = 7.4): 2.2818546
• Log P: 2.2818549
• 摩尔折射率: 104.9176 cm^3
• 极化性: 36.28081 Å^3
• 极化表面积: 77.0 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: 5
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.84
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 4