1-{3-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-(morpholin-4-yl)phenyl}ethan-1-one

• ChemBase编号: 323051
• 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)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1cc(ccc1N1CCOCC1)C(=O)C
• InChI: InChI=1S/C23H27NO4/c1-16(25)18-6-7-21(24-8-10-27-11-9-24)20(14-18)13-17-12-19-4-3-5-22(26-2)23(19)28-15-17/h3-7,14,17H,8-13,15H2,1-2H3
• InChIKey: KSTMGBLUXNRVEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-(morpholin-4-yl)phenyl}ethan-1-one
• IUPAC传统名: 1-{3-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-(morpholin-4-yl)phenyl}ethanone
• 别名: 1-{3-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-4-morpholin-4-ylphenyl}ethanone

理论计算性质

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: 41.803112 Å^3
• 极化表面积: 48.0 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 3.51
• LOG S: -4.98
• 极化表面积: 48.0 Å^2