N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

• ChemBase编号: 413345
• 分子式: C20H21NO4
• 平均质量: 339.38504
• 单一同位素质量: 339.14705816
• SMILES: c1(c2c(oc1C)CCCC2=O)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(c1c(C)oc2c1C(=O)CCC2)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C20H21NO4/c1-12-18(19-15(22)6-4-8-17(19)25-12)20(23)21-10-13-9-14-5-2-3-7-16(14)24-11-13/h2-3,5,7,13H,4,6,8-11H2,1H3,(H,21,23)
• InChIKey: RXHSNXRDDWRSJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.867821
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.247801
• LogD (pH = 7.4): 2.247801
• Log P: 2.2478013
• 摩尔折射率: 94.4684 cm^3
• 极化性: 35.414936 Å^3
• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.13
• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 3