3-{[7-(2,6-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}-6-methyl-4H-chromen-4-one

• ChemBase编号: 441399
• 分子式: C29H29NO6
• 平均质量: 487.54366
• 单一同位素质量: 487.19948765
• SMILES: c1(c(=O)c2c(oc1)ccc(c2)C)CN1Cc2c(c(cc(c3c(OC)cccc3OC)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1coc2c(c1=O)cc(cc2)C)c1c(OC)cccc1OC
• InChI: InChI=1S/C29H29NO6/c1-18-8-9-23-22(12-18)28(31)21(17-36-23)16-30-10-11-35-29-20(15-30)13-19(14-26(29)34-4)27-24(32-2)6-5-7-25(27)33-3/h5-9,12-14,17H,10-11,15-16H2,1-4H3
• InChIKey: YMKJWZBTXOBUPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[7-(2,6-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}-6-methyl-4H-chromen-4-one
• IUPAC传统名: 3-{[7-(2,6-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}-6-methylchromen-4-one
• 别名: 3-{[7-(2,6-dimethoxyphenyl)-9-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}-6-methyl-4H-chromen-4-one

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.009582
• LogD (pH = 7.4): 4.5614715
• Log P: 4.5759163
• 摩尔折射率: 137.8205 cm^3
• 极化性: 54.308727 Å^3
• 极化表面积: 66.46 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: 7
• 质子供体: 0
• Log P: 3.96
• LOG S: -4.43
• 极化表面积: 70.37 Å^2
• 可自由旋转的化学键: 3