1-{7-[(4-acetylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-3-(3-methoxyphenyl)propan-1-one

• ChemBase编号: 353424
• 分子式: C26H33N3O4
• 平均质量: 451.55792
• 单一同位素质量: 451.24710655
• SMILES: N1(C(=O)CCc2cc(OC)ccc2)Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)C)CC1
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C26H33N3O4/c1-20(30)28-12-10-27(11-13-28)18-22-6-8-25-23(16-22)19-29(14-15-33-25)26(31)9-7-21-4-3-5-24(17-21)32-2/h3-6,8,16-17H,7,9-15,18-19H2,1-2H3
• InChIKey: YLRKSJMLYSXHJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(4-acetylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-3-(3-methoxyphenyl)propan-1-one
• IUPAC传统名: 1-{7-[(4-acetylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-3-(3-methoxyphenyl)propan-1-one
• 别名: 7-[(4-acetyl-1-piperazinyl)methyl]-4-[3-(3-methoxyphenyl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.79014593
• LogD (pH = 7.4): 1.8809494
• Log P: 1.9489886
• 摩尔折射率: 128.0162 cm^3
• 极化性: 49.5343 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 1.92
• LOG S: -1.66
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5