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

• ChemBase编号: 361966
• 分子式: C29H29NO5
• 平均质量: 471.54426
• 单一同位素质量: 471.20457303
• SMILES: c1(c(=O)c2c(oc1)ccc(c2)C)CN1Cc2cc(C(COc3ccccc3)(O)C)ccc2OCC1
• Canonical SMILES: Cc1ccc2c(c1)c(=O)c(co2)CN1CCOc2c(C1)cc(cc2)C(COc1ccccc1)(O)C
• InChI: InChI=1S/C29H29NO5/c1-20-8-10-27-25(14-20)28(31)22(18-34-27)17-30-12-13-33-26-11-9-23(15-21(26)16-30)29(2,32)19-35-24-6-4-3-5-7-24/h3-11,14-15,18,32H,12-13,16-17,19H2,1-2H3
• InChIKey: DQIHTTPRCWWUMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[7-(2-hydroxy-1-phenoxypropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}-6-methyl-4H-chromen-4-one
• IUPAC传统名: 3-{[7-(2-hydroxy-1-phenoxypropan-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}-6-methylchromen-4-one
• 别名: 3-{[7-(1-hydroxy-1-methyl-2-phenoxyethyl)-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: 13.521014
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.0646596
• LogD (pH = 7.4): 4.604846
• Log P: 4.618748
• 摩尔折射率: 134.9712 cm^3
• 极化性: 52.21358 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.48
• LOG S: -5.54
• 极化表面积: 72.14 Å^2
• 可自由旋转的化学键: 6