1-[7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(4-hydroxyphenyl)-2-phenylpropan-1-one

• ChemBase编号: 318674
• 分子式: C31H31N3O4
• 平均质量: 509.59554
• 单一同位素质量: 509.23145649
• SMILES: C(=O)(N1Cc2c(c(cc(c3nc(cnc3C)C)c2)OC)OCC1)C(Cc1ccc(cc1)O)c1ccccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C(c1ccccc1)Cc1ccc(cc1)O)c1nc(C)cnc1C
• InChI: InChI=1S/C31H31N3O4/c1-20-18-32-21(2)29(33-20)24-16-25-19-34(13-14-38-30(25)28(17-24)37-3)31(36)27(23-7-5-4-6-8-23)15-22-9-11-26(35)12-10-22/h4-12,16-18,27,35H,13-15,19H2,1-3H3
• InChIKey: FASXBXRNFGIAGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(4-hydroxyphenyl)-2-phenylpropan-1-one
• IUPAC传统名: 1-[7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(4-hydroxyphenyl)-2-phenylpropan-1-one
• 别名: 4-{3-[7-(3,6-dimethyl-2-pyrazinyl)-9-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-3-oxo-2-phenylpropyl}phenol

理论计算性质

JChem

• Acid pKa: 9.504763
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.1672006
• LogD (pH = 7.4): 4.1638947
• Log P: 4.167274
• 摩尔折射率: 145.436 cm^3
• 极化性: 57.536133 Å^3
• 极化表面积: 84.78 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: 6
• 质子供体: 1
• Log P: 4.03
• LOG S: -5.98
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 5