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

• ChemBase编号: 578090
• 分子式: C17H14N4O2S
• 平均质量: 338.38366
• 单一同位素质量: 338.08374671
• SMILES: c12c(c3ncccn3)cccc2CC(O1)CNC(=O)c1scnc1
• Canonical SMILES: O=C(c1cncs1)NCC1Cc2c(O1)c(ccc2)c1ncccn1
• InChI: InChI=1S/C17H14N4O2S/c22-17(14-9-18-10-24-14)21-8-12-7-11-3-1-4-13(15(11)23-12)16-19-5-2-6-20-16/h1-6,9-10,12H,7-8H2,(H,21,22)
• InChIKey: XPSDJVZYBAHEDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.59444
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8304462
• LogD (pH = 7.4): 1.8304693
• Log P: 1.8304721
• 摩尔折射率: 100.633 cm^3
• 极化性: 34.52937 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: 1.78
• LOG S: -4.28
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 4