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

• ChemBase编号: 486109
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: O1c2c(CC(C1)CNC(=O)CCc1ccc(N(C)C)cc1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)CCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C22H28N2O3/c1-24(2)19-10-7-16(8-11-19)9-12-21(25)23-14-17-13-18-5-4-6-20(26-3)22(18)27-15-17/h4-8,10-11,17H,9,12-15H2,1-3H3,(H,23,25)
• InChIKey: CPLBVIGTTPNAJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(dimethylamino)phenyl]-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]propanamide
• IUPAC传统名: 3-[4-(dimethylamino)phenyl]-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]propanamide
• 别名: 3-[4-(dimethylamino)phenyl]-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.725117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1092784
• LogD (pH = 7.4): 3.2096856
• Log P: 3.2111285
• 摩尔折射率: 108.0493 cm^3
• 极化性: 41.307926 Å^3
• 极化表面积: 50.8 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: 3
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.75
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7