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

• ChemBase编号: 508130
• 分子式: C21H25NO3
• 平均质量: 339.4281
• 单一同位素质量: 339.18344367
• SMILES: c12OCC(Cc1ccc(c2)OC)Cc1cc(CNC(=O)CC)ccc1
• Canonical SMILES: CCC(=O)NCc1cccc(c1)CC1COc2c(C1)ccc(c2)OC
• InChI: InChI=1S/C21H25NO3/c1-3-21(23)22-13-16-6-4-5-15(9-16)10-17-11-18-7-8-19(24-2)12-20(18)25-14-17/h4-9,12,17H,3,10-11,13-14H2,1-2H3,(H,22,23)
• InChIKey: CJUFASQMWQFWDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.512468
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.730857
• LogD (pH = 7.4): 3.730857
• Log P: 3.730857
• 摩尔折射率: 98.6067 cm^3
• 极化性: 38.170475 Å^3
• 极化表面积: 47.56 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: 3
• 质子供体: 1
• Log P: 3.63
• LOG S: -4.78
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6