N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3,6,7-trimethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 677434
• 分子式: C21H21NO4
• 平均质量: 351.39574
• 单一同位素质量: 351.14705816
• SMILES: c1(oc2c(c1C)ccc(c2C)C)C(=O)NCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(c1oc2c(c1C)ccc(c2C)C)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C21H21NO4/c1-12-8-9-16-14(3)20(26-19(16)13(12)2)21(23)22-10-15-11-24-17-6-4-5-7-18(17)25-15/h4-9,15H,10-11H2,1-3H3,(H,22,23)
• InChIKey: FQZLKYDYHBTORO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3,6,7-trimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3,6,7-trimethyl-1-benzofuran-2-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3,6,7-trimethyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.24884
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.041571
• LogD (pH = 7.4): 4.041571
• Log P: 4.041571
• 摩尔折射率: 98.5919 cm^3
• 极化性: 38.579742 Å^3
• 极化表面积: 60.7 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: 4.45
• LOG S: -6.15
• 极化表面积: 60.7 Å^2
• 可自由旋转的化学键: 3