2-{4-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]phenoxy}acetamide

• ChemBase编号: 617873
• 分子式: C19H21NO4
• 平均质量: 327.37434
• 单一同位素质量: 327.14705816
• SMILES: O1c2c(CC(C1)Cc1ccc(OCC(=O)N)cc1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1ccc(cc1)OCC(=O)N
• InChI: InChI=1S/C19H21NO4/c1-22-17-4-2-3-15-10-14(11-24-19(15)17)9-13-5-7-16(8-6-13)23-12-18(20)21/h2-8,14H,9-12H2,1H3,(H2,20,21)
• InChIKey: VPAYXFGKACTUCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]phenoxy}acetamide
• IUPAC传统名: 2-{4-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]phenoxy}acetamide
• 别名: 2-{4-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]phenoxy}acetamide

理论计算性质

JChem

• 极化性: 35.17092 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
• Acid pKa: 15.474078
• 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

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: 3.14
• LOG S: -4.27