N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}oxane-4-carboxamide

• ChemBase编号: 660220
• 分子式: C19H20ClNO3S
• 平均质量: 377.885
• 单一同位素质量: 377.08524219
• SMILES: c12c(cc(c3cscc3)cc2Cl)CC(O1)CNC(=O)C1CCOCC1
• Canonical SMILES: O=C(C1CCOCC1)NCC1Cc2c(O1)c(Cl)cc(c2)c1cscc1
• InChI: InChI=1S/C19H20ClNO3S/c20-17-9-14(13-3-6-25-11-13)7-15-8-16(24-18(15)17)10-21-19(22)12-1-4-23-5-2-12/h3,6-7,9,11-12,16H,1-2,4-5,8,10H2,(H,21,22)
• InChIKey: JAJSPFWKXBQQSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}oxane-4-carboxamide
• IUPAC传统名: N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}oxane-4-carboxamide
• 别名: N-{[7-chloro-5-(3-thienyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.764061
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3898106
• LogD (pH = 7.4): 3.3898108
• Log P: 3.3898108
• 摩尔折射率: 98.6921 cm^3
• 极化性: 39.50617 Å^3
• 极化表面积: 47.56 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: 3
• 质子供体: 1
• Log P: 3.2
• LOG S: -5.37
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 4