5-ethoxy-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]furan-2-carboxamide

• ChemBase编号: 709223
• 分子式: C18H21NO5
• 平均质量: 331.36304
• 单一同位素质量: 331.14197278
• SMILES: c1(oc(cc1)OCC)C(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: CCOc1ccc(o1)C(=O)NCC1COc2c(C1)ccc(c2)OC
• InChI: InChI=1S/C18H21NO5/c1-3-22-17-7-6-15(24-17)18(20)19-10-12-8-13-4-5-14(21-2)9-16(13)23-11-12/h4-7,9,12H,3,8,10-11H2,1-2H3,(H,19,20)
• InChIKey: ZDWOQHHRIFBYMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethoxy-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 5-ethoxy-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]furan-2-carboxamide
• 别名: 5-ethoxy-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.9993725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.027025
• LogD (pH = 7.4): 2.027025
• Log P: 2.027025
• 摩尔折射率: 87.8243 cm^3
• 极化性: 33.861942 Å^3
• 极化表面积: 69.93 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: 1
• Log P: 2.58
• LOG S: -3.82
• 极化表面积: 69.93 Å^2
• 可自由旋转的化学键: 6