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

• ChemBase编号: 607519
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: N1(C(=O)CCc2ccccc2)Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)C)CC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)C(=O)C)CCc1ccccc1
• InChI: InChI=1S/C25H31N3O3/c1-20(29)27-13-11-26(12-14-27)18-22-7-9-24-23(17-22)19-28(15-16-31-24)25(30)10-8-21-5-3-2-4-6-21/h2-7,9,17H,8,10-16,18-19H2,1H3
• InChIKey: YHUVVEMUGIPVTC-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-phenylpropan-1-one
• IUPAC传统名: 1-{7-[(4-acetylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-3-phenylpropan-1-one
• 别名: 7-[(4-acetyl-1-piperazinyl)methyl]-4-(3-phenylpropanoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.94781715
• LogD (pH = 7.4): 2.0386207
• Log P: 2.10666
• 摩尔折射率: 121.553 cm^3
• 极化性: 47.01657 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.0
• LOG S: -1.89
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5