2-(2,5-dimethoxyphenyl)-1-[9-methoxy-7-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase编号: 518946
• 分子式: C27H29NO6
• 平均质量: 463.52226
• 单一同位素质量: 463.19948765
• SMILES: c12c(c(cc(c2)c2cc(OC)ccc2)OC)OCCN(C(=O)Cc2c(ccc(c2)OC)OC)C1
• Canonical SMILES: COc1cccc(c1)c1cc2CN(CCOc2c(c1)OC)C(=O)Cc1cc(OC)ccc1OC
• InChI: InChI=1S/C27H29NO6/c1-30-22-7-5-6-18(13-22)19-12-21-17-28(10-11-34-27(21)25(15-19)33-4)26(29)16-20-14-23(31-2)8-9-24(20)32-3/h5-9,12-15H,10-11,16-17H2,1-4H3
• InChIKey: OVGVRDYTIJPEPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-1-[9-methoxy-7-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 2-(2,5-dimethoxyphenyl)-1-[9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 4-[(2,5-dimethoxyphenyl)acetyl]-9-methoxy-7-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.663221
• LogD (pH = 7.4): 3.663221
• Log P: 3.663221
• 摩尔折射率: 129.077 cm^3
• 极化性: 51.291447 Å^3
• 极化表面积: 66.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.22
• LOG S: -4.38
• 极化表面积: 66.46 Å^2
• 可自由旋转的化学键: 3