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

• ChemBase编号: 636068
• 分子式: C23H27NO4
• 平均质量: 381.46478
• 单一同位素质量: 381.19400835
• SMILES: c1(c(N2CCOCC2)ccc(c1)C(=O)C)CC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1cc(ccc1N1CCOCC1)C(=O)C
• InChI: InChI=1S/C23H27NO4/c1-16(25)18-4-6-22(24-7-9-27-10-8-24)20(13-18)12-17-11-19-3-5-21(26-2)14-23(19)28-15-17/h3-6,13-14,17H,7-12,15H2,1-2H3
• InChIKey: GRDRNDPEXUATRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-(morpholin-4-yl)phenyl}ethan-1-one
• IUPAC传统名: 1-{3-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-(morpholin-4-yl)phenyl}ethanone
• 别名: 1-{3-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-4-morpholin-4-ylphenyl}ethanone

理论计算性质

Provided by Chembridge

• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 3.49
• LOG S: -4.96

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.57464
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5328956
• LogD (pH = 7.4): 3.5328968
• Log P: 3.5328968
• 摩尔折射率: 109.9685 cm^3
• 极化性: 41.800953 Å^3
• 极化表面积: 48.0 Å^2