N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(propan-2-yloxy)acetamide

• ChemBase编号: 643026
• 分子式: C16H23NO4
• 平均质量: 293.35812
• 单一同位素质量: 293.16270822
• SMILES: c12OCC(Cc1ccc(c2)OC)CNC(=O)COC(C)C
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)COC(C)C
• InChI: InChI=1S/C16H23NO4/c1-11(2)20-10-16(18)17-8-12-6-13-4-5-14(19-3)7-15(13)21-9-12/h4-5,7,11-12H,6,8-10H2,1-3H3,(H,17,18)
• InChIKey: XKIROTPMNCLDQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(propan-2-yloxy)acetamide
• IUPAC传统名: 2-isopropoxy-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide
• 别名: 2-isopropoxy-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.0382185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4234376
• LogD (pH = 7.4): 1.4234376
• Log P: 1.4234376
• 摩尔折射率: 79.9186 cm^3
• 极化性: 31.278917 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: 1.81
• LOG S: -2.88
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 6