N-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

• ChemBase编号: 711825
• 分子式: C19H20ClNO4
• 平均质量: 361.8194
• 单一同位素质量: 361.10808581
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N(Cc1c(ccc(c1)Cl)OC)CC
• Canonical SMILES: CCN(C(=O)c1coc2c1C(=O)CCC2)Cc1cc(Cl)ccc1OC
• InChI: InChI=1S/C19H20ClNO4/c1-3-21(10-12-9-13(20)7-8-16(12)24-2)19(23)14-11-25-17-6-4-5-15(22)18(14)17/h7-9,11H,3-6,10H2,1-2H3
• InChIKey: RPOCYEFOGKOEKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
• IUPAC传统名: N-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• 别名: N-(5-chloro-2-methoxybenzyl)-N-ethyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.038209
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0111108
• LogD (pH = 7.4): 3.0111108
• Log P: 3.0111108
• 摩尔折射率: 96.3726 cm^3
• 极化性: 36.26858 Å^3
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.53
• LOG S: -4.85
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 5