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

• ChemBase编号: 600856
• 分子式: C20H23NO4
• 平均质量: 341.40092
• 单一同位素质量: 341.16270822
• SMILES: O1c2c(CC(C1)Cc1cc(NC(=O)COC)ccc1)cccc2OC
• Canonical SMILES: COCC(=O)Nc1cccc(c1)CC1COc2c(C1)cccc2OC
• InChI: InChI=1S/C20H23NO4/c1-23-13-19(22)21-17-7-3-5-14(11-17)9-15-10-16-6-4-8-18(24-2)20(16)25-12-15/h3-8,11,15H,9-10,12-13H2,1-2H3,(H,21,22)
• InChIKey: JYFULEMGAKVCQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.999293
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1492946
• LogD (pH = 7.4): 3.1492937
• Log P: 3.1492949
• 摩尔折射率: 97.379 cm^3
• 极化性: 37.014885 Å^3
• 极化表面积: 56.79 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: 3.31
• LOG S: -4.52
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 6