3-[(4-fluorophenyl)formamido]-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]propanamide

• ChemBase编号: 825469
• 分子式: C21H23FN2O4
• 平均质量: 386.4167232
• 单一同位素质量: 386.16418545
• SMILES: O1c2c(CC(C1)CNC(=O)CCNC(=O)c1ccc(cc1)F)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C21H23FN2O4/c1-27-18-4-2-3-16-11-14(13-28-20(16)18)12-24-19(25)9-10-23-21(26)15-5-7-17(22)8-6-15/h2-8,14H,9-13H2,1H3,(H,23,26)(H,24,25)
• InChIKey: DOOQJTQLSXDRQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)formamido]-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]propanamide
• IUPAC传统名: 3-[(4-fluorophenyl)formamido]-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]propanamide
• 别名: 4-fluoro-N-(3-{[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]amino}-3-oxopropyl)benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.414551
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9527818
• LogD (pH = 7.4): 1.952782
• Log P: 1.952782
• 摩尔折射率: 102.6876 cm^3
• 极化性: 39.02672 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.4
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 7