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

• ChemBase编号: 445858
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)CCCCC1)CC(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)CN1CCCCCC1=O
• InChI: InChI=1S/C19H26N2O4/c1-24-16-7-6-15-9-14(13-25-17(15)10-16)11-20-18(22)12-21-8-4-2-3-5-19(21)23/h6-7,10,14H,2-5,8-9,11-13H2,1H3,(H,20,22)
• InChIKey: VCXNHWXNTXEZLI-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-(2-oxoazepan-1-yl)acetamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(2-oxoazepan-1-yl)acetamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-(2-oxoazepan-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.24258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0587093
• LogD (pH = 7.4): 1.0587093
• Log P: 1.0587093
• 摩尔折射率: 94.0953 cm^3
• 极化性: 36.599705 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.21
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5