N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(morpholin-4-yl)benzamide

• ChemBase编号: 640102
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: c1(c(N2CCOCC2)cccc1)C(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1ccccc1N1CCOCC1
• InChI: InChI=1S/C22H26N2O4/c1-26-20-8-4-5-17-13-16(15-28-21(17)20)14-23-22(25)18-6-2-3-7-19(18)24-9-11-27-12-10-24/h2-8,16H,9-15H2,1H3,(H,23,25)
• InChIKey: KJQDHMRBKFDSEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.30428
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5678935
• LogD (pH = 7.4): 2.567894
• Log P: 2.567894
• 摩尔折射率: 108.4714 cm^3
• 极化性: 41.061268 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.68
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5