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

• ChemBase编号: 685711
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(=O)CCCCC1)CCC(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)CCN1CCCCCC1=O
• InChI: InChI=1S/C20H28N2O4/c1-25-17-7-6-16-11-15(14-26-18(16)12-17)13-21-19(23)8-10-22-9-4-2-3-5-20(22)24/h6-7,12,15H,2-5,8-11,13-14H2,1H3,(H,21,23)
• InChIKey: SNZQVYBLHZDCAG-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]-3-(2-oxoazepan-1-yl)propanamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(2-oxoazepan-1-yl)propanamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-3-(2-oxoazepan-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.533146
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2957219
• LogD (pH = 7.4): 1.295722
• Log P: 1.295722
• 摩尔折射率: 98.7947 cm^3
• 极化性: 38.4363 Å^3
• 极化表面积: 67.87 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: 1.91
• LOG S: -3.46
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6