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

• ChemBase编号: 669505
• 分子式: C19H21NO4
• 平均质量: 327.37434
• 单一同位素质量: 327.14705816
• SMILES: c12OCC(Cc1ccc(c2)OC)Cc1cc(OCC(=O)N)ccc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1cccc(c1)OCC(=O)N
• InChI: InChI=1S/C19H21NO4/c1-22-16-6-5-15-8-14(11-24-18(15)10-16)7-13-3-2-4-17(9-13)23-12-19(20)21/h2-6,9-10,14H,7-8,11-12H2,1H3,(H2,20,21)
• InChIKey: ZJLLFOBZUBMFQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.585202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5990753
• LogD (pH = 7.4): 2.5990753
• Log P: 2.5990753
• 摩尔折射率: 90.4326 cm^3
• 极化性: 35.169407 Å^3
• 极化表面积: 70.78 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: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.25
• 极化表面积: 70.78 Å^2
• 可自由旋转的化学键: 6