N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3,5-dimethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 655170
• 分子式: C20H19NO4
• 平均质量: 337.36916
• 单一同位素质量: 337.13140809
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)NCC1Oc2c(OC1)cccc2
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)C(=O)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H19NO4/c1-12-7-8-16-15(9-12)13(2)19(25-16)20(22)21-10-14-11-23-17-5-3-4-6-18(17)24-14/h3-9,14H,10-11H2,1-2H3,(H,21,22)
• InChIKey: CINBHAYPQXSMDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3,5-dimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3,5-dimethyl-1-benzofuran-2-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3,5-dimethyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.052532
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5281498
• LogD (pH = 7.4): 3.5281498
• Log P: 3.5281498
• 摩尔折射率: 93.5507 cm^3
• 极化性: 36.815495 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: 4.0
• LOG S: -5.65
• 极化表面积: 60.7 Å^2
• 可自由旋转的化学键: 3