2-{2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-methylphenoxy}acetamide

• ChemBase编号: 628125
• 分子式: C20H23NO4
• 平均质量: 341.40092
• 单一同位素质量: 341.16270822
• SMILES: c12OCC(Cc3c(OCC(=O)N)ccc(c3)C)Cc1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1cc(C)ccc1OCC(=O)N
• InChI: InChI=1S/C20H23NO4/c1-13-3-6-18(25-12-20(21)22)16(7-13)9-14-8-15-4-5-17(23-2)10-19(15)24-11-14/h3-7,10,14H,8-9,11-12H2,1-2H3,(H2,21,22)
• InChIKey: MWVADRVHMRTQHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-methylphenoxy}acetamide
• IUPAC传统名: 2-{2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-methylphenoxy}acetamide
• 别名: 2-{2-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-4-methylphenoxy}acetamide

理论计算性质

JChem

• 极化表面积: 70.78 Å^2
• 可自由旋转的化学键: 6
• Acid pKa: 15.560212
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1124969
• LogD (pH = 7.4): 3.1124969
• Log P: 3.1124969
• 摩尔折射率: 95.4738 cm^3
• 极化性: 36.932842 Å^3
• 里宾斯基五规则: true

Provided by Chembridge

• 极化表面积: 70.78 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.75