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

• ChemBase编号: 536886
• 分子式: C15H21NO4
• 平均质量: 279.33154
• 单一同位素质量: 279.14705816
• SMILES: c12OCC(Cc1ccc(c2)OC)CNC(=O)CCOC
• Canonical SMILES: COCCC(=O)NCC1COc2c(C1)ccc(c2)OC
• InChI: InChI=1S/C15H21NO4/c1-18-6-5-15(17)16-9-11-7-12-3-4-13(19-2)8-14(12)20-10-11/h3-4,8,11H,5-7,9-10H2,1-2H3,(H,16,17)
• InChIKey: BHFPXDWJVHTQJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.399006
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8870674
• LogD (pH = 7.4): 0.8870674
• Log P: 0.8870674
• 摩尔折射率: 75.4506 cm^3
• 极化性: 29.442533 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: 1.1
• LOG S: -2.18
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 6