N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-methyl-4-oxo-4H-pyran-2-carboxamide

• ChemBase编号: 353977
• 分子式: C17H17NO4
• 平均质量: 299.32118
• 单一同位素质量: 299.11575803
• SMILES: c1(cc(=O)cc(o1)C)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=c1cc(C)oc(c1)C(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C17H17NO4/c1-11-6-14(19)8-16(22-11)17(20)18-9-12-7-13-4-2-3-5-15(13)21-10-12/h2-6,8,12H,7,9-10H2,1H3,(H,18,20)
• InChIKey: DQLYSIUJJJPSQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.639656
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6260717
• LogD (pH = 7.4): 1.6260719
• Log P: 1.6260719
• 摩尔折射率: 84.2508 cm^3
• 极化性: 31.305862 Å^3
• 极化表面积: 64.63 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: 1.41
• LOG S: -2.59
• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 3