3-{[7-(1-hydroxy-3-phenylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}-6-methyl-4H-chromen-4-one

• ChemBase编号: 384590
• 分子式: C29H29NO4
• 平均质量: 455.54486
• 单一同位素质量: 455.20965841
• SMILES: c1(c(=O)c2c(oc1)ccc(c2)C)CN1Cc2cc(ccc2OCC1)C(CCc1ccccc1)O
• Canonical SMILES: Cc1ccc2c(c1)c(=O)c(co2)CN1CCOc2c(C1)cc(cc2)C(CCc1ccccc1)O
• InChI: InChI=1S/C29H29NO4/c1-20-7-11-28-25(15-20)29(32)24(19-34-28)18-30-13-14-33-27-12-9-22(16-23(27)17-30)26(31)10-8-21-5-3-2-4-6-21/h2-7,9,11-12,15-16,19,26,31H,8,10,13-14,17-18H2,1H3
• InChIKey: JXFQAJHBYQGMPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[7-(1-hydroxy-3-phenylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}-6-methyl-4H-chromen-4-one
• IUPAC传统名: 3-{[7-(1-hydroxy-3-phenylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}-6-methylchromen-4-one
• 别名: 3-{[7-(1-hydroxy-3-phenylpropyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}-6-methyl-4H-chromen-4-one

理论计算性质

JChem

• Acid pKa: 14.456008
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.565911
• LogD (pH = 7.4): 5.1364813
• Log P: 5.151825
• 摩尔折射率: 133.7494 cm^3
• 极化性: 51.46966 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.69
• LOG S: -5.54
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 6