N-(2,4-dimethylphenyl)-2-{[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino}acetamide

• ChemBase编号: 696706
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1c2c(cc(c1OC)CNCC(=O)Nc1c(cc(cc1)C)C)OCCO2
• Canonical SMILES: COc1cc2OCCOc2cc1CNCC(=O)Nc1ccc(cc1C)C
• InChI: InChI=1S/C20H24N2O4/c1-13-4-5-16(14(2)8-13)22-20(23)12-21-11-15-9-18-19(10-17(15)24-3)26-7-6-25-18/h4-5,8-10,21H,6-7,11-12H2,1-3H3,(H,22,23)
• InChIKey: OCYQJPQDDQNISA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethylphenyl)-2-{[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino}acetamide
• IUPAC传统名: N-(2,4-dimethylphenyl)-2-{[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino}acetamide
• 别名: N-(2,4-dimethylphenyl)-2-{[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 13.958821
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8980037
• LogD (pH = 7.4): 2.5025342
• Log P: 2.8261838
• 摩尔折射率: 101.1709 cm^3
• 极化性: 38.522762 Å^3
• 极化表面积: 68.82 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: 2
• Log P: 2.74
• LOG S: -4.13
• 极化表面积: 68.82 Å^2
• 可自由旋转的化学键: 6