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

• ChemBase编号: 473370
• 分子式: C15H21NO4
• 平均质量: 279.33154
• 单一同位素质量: 279.14705816
• SMILES: O1c2c(CC(C1)CNC(=O)COCC)cccc2OC
• Canonical SMILES: CCOCC(=O)NCC1COc2c(C1)cccc2OC
• InChI: InChI=1S/C15H21NO4/c1-3-19-10-14(17)16-8-11-7-12-5-4-6-13(18-2)15(12)20-9-11/h4-6,11H,3,7-10H2,1-2H3,(H,16,17)
• InChIKey: SCDQJIOVKGMPNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.98679
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0068626
• LogD (pH = 7.4): 1.0068626
• Log P: 1.0068626
• 摩尔折射率: 75.4998 cm^3
• 极化性: 29.444033 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: 1.49
• LOG S: -2.51
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 6