1-[3-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4-(morpholin-4-yl)phenyl]ethan-1-one

• ChemBase编号: 634069
• 分子式: C22H25NO3
• 平均质量: 351.4388
• 单一同位素质量: 351.18344367
• SMILES: c1(c(N2CCOCC2)ccc(c1)C(=O)C)CC1Cc2c(OC1)cccc2
• Canonical SMILES: CC(=O)c1ccc(c(c1)CC1COc2c(C1)cccc2)N1CCOCC1
• InChI: InChI=1S/C22H25NO3/c1-16(24)18-6-7-21(23-8-10-25-11-9-23)20(14-18)13-17-12-19-4-2-3-5-22(19)26-15-17/h2-7,14,17H,8-13,15H2,1H3
• InChIKey: MSBOCSGBYLDGFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.57464
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6905668
• LogD (pH = 7.4): 3.6905682
• Log P: 3.6905682
• 摩尔折射率: 103.5053 cm^3
• 极化性: 39.2843 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.69
• LOG S: -4.91
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4