5-[(dimethylamino)methyl]-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]furan-2-carboxamide

• ChemBase编号: 778209
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1(oc(cc1)CN(C)C)C(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1ccc(o1)CN(C)C
• InChI: InChI=1S/C19H24N2O4/c1-21(2)11-15-7-8-17(25-15)19(22)20-10-13-9-14-5-4-6-16(23-3)18(14)24-12-13/h4-8,13H,9-12H2,1-3H3,(H,20,22)
• InChIKey: BREJEGFBWVKACB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(dimethylamino)methyl]-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 5-[(dimethylamino)methyl]-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]furan-2-carboxamide
• 别名: 5-[(dimethylamino)methyl]-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.911597
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.45578614
• LogD (pH = 7.4): 1.2072142
• Log P: 1.5999951
• 摩尔折射率: 95.7794 cm^3
• 极化性: 36.518887 Å^3
• 极化表面积: 63.94 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: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.46
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 6