1-[4-({4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 436457
• 分子式: C26H33N3O4
• 平均质量: 451.55792
• 单一同位素质量: 451.24710655
• SMILES: N1(C(=O)C)CCN(Cc2cc3c(OCCN(C3)C/C=C/c3cc(c(cc3)O)OC)cc2)CC1
• Canonical SMILES: COc1cc(/C=C/CN2CCOc3c(C2)cc(cc3)CN2CCN(CC2)C(=O)C)ccc1O
• InChI: InChI=1S/C26H33N3O4/c1-20(30)29-12-10-28(11-13-29)18-22-6-8-25-23(16-22)19-27(14-15-33-25)9-3-4-21-5-7-24(31)26(17-21)32-2/h3-8,16-17,31H,9-15,18-19H2,1-2H3/b4-3+
• InChIKey: YQMMPASUMCCKBJ-ONEGZZNKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-({4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethanone
• 别名: 4-{(1E)-3-[7-[(4-acetyl-1-piperazinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-1-propen-1-yl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.993221
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.15859374
• LogD (pH = 7.4): 2.1722276
• Log P: 2.4740093
• 摩尔折射率: 131.3342 cm^3
• 极化性: 50.28951 Å^3
• 极化表面积: 65.48 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: 2.65
• LOG S: -2.31
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 5