N-[3-methoxy-4-(3-methylbutanamido)phenyl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

• ChemBase编号: 628296
• 分子式: C22H26N2O5
• 平均质量: 398.45224
• 单一同位素质量: 398.18417194
• SMILES: c1(c2c(oc1C)CCCC2=O)C(=O)Nc1cc(c(NC(=O)CC(C)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1NC(=O)CC(C)C)NC(=O)c1c(C)oc2c1C(=O)CCC2
• InChI: InChI=1S/C22H26N2O5/c1-12(2)10-19(26)24-15-9-8-14(11-18(15)28-4)23-22(27)20-13(3)29-17-7-5-6-16(25)21(17)20/h8-9,11-12H,5-7,10H2,1-4H3,(H,23,27)(H,24,26)
• InChIKey: HXJBPRWOIBDTHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methoxy-4-(3-methylbutanamido)phenyl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
• IUPAC传统名: N-[3-methoxy-4-(3-methylbutanamido)phenyl]-2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• 别名: N-{3-methoxy-4-[(3-methylbutanoyl)amino]phenyl}-2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.205834
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9890718
• LogD (pH = 7.4): 2.9890082
• Log P: 2.9890728
• 摩尔折射率: 112.6575 cm^3
• 极化性: 41.225323 Å^3
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.33
• LOG S: -4.09
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 6