{4-[(8-methoxy-2H-chromen-3-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

• ChemBase编号: 342138
• 分子式: C21H23NO4
• 平均质量: 353.41162
• 单一同位素质量: 353.16270822
• SMILES: O1c2c(C=C(CN3Cc4c(OCC3)ccc(c4)CO)C1)cccc2OC
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)CC1=Cc2c(OC1)c(OC)ccc2
• InChI: InChI=1S/C21H23NO4/c1-24-20-4-2-3-17-10-16(14-26-21(17)20)11-22-7-8-25-19-6-5-15(13-23)9-18(19)12-22/h2-6,9-10,23H,7-8,11-14H2,1H3
• InChIKey: KSQIARQANAUNAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(8-methoxy-2H-chromen-3-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol
• IUPAC传统名: {4-[(8-methoxy-2H-chromen-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methanol
• 别名: {4-[(8-methoxy-2H-chromen-3-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.991462
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7246886
• LogD (pH = 7.4): 2.1459732
• Log P: 2.31831
• 摩尔折射率: 101.5638 cm^3
• 极化性: 39.036003 Å^3
• 极化表面积: 51.16 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: 5
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.21
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 4