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

• ChemBase编号: 347055
• 分子式: C19H17N3O2S
• 平均质量: 351.42218
• 单一同位素质量: 351.1041478
• SMILES: c12OC(Cc2cccc1c1cncnc1)CNC(=O)c1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)C(=O)NCC1Cc2c(O1)c(ccc2)c1cncnc1
• InChI: InChI=1S/C19H17N3O2S/c1-12-5-6-17(25-12)19(23)22-10-15-7-13-3-2-4-16(18(13)24-15)14-8-20-11-21-9-14/h2-6,8-9,11,15H,7,10H2,1H3,(H,22,23)
• InChIKey: STJOVPORAFEYNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.540186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0737073
• LogD (pH = 7.4): 3.0737243
• Log P: 3.0737245
• 摩尔折射率: 97.3118 cm^3
• 极化性: 37.81474 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: 2.8
• LOG S: -5.52
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4