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

• ChemBase编号: 506026
• 分子式: C24H35N3O3
• 平均质量: 413.553
• 单一同位素质量: 413.267842
• SMILES: N1(C(=O)CCC2CCCC2)Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)C)CC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)C(=O)C)CCC1CCCC1
• InChI: InChI=1S/C24H35N3O3/c1-19(28)26-12-10-25(11-13-26)17-21-6-8-23-22(16-21)18-27(14-15-30-23)24(29)9-7-20-4-2-3-5-20/h6,8,16,20H,2-5,7,9-15,17-18H2,1H3
• InChIKey: YZORFDOIFWGOTD-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-cyclopentylpropan-1-one
• IUPAC传统名: 1-{7-[(4-acetylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-3-cyclopentylpropan-1-one
• 别名: 7-[(4-acetyl-1-piperazinyl)methyl]-4-(3-cyclopentylpropanoyl)-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): 0.97101223
• LogD (pH = 7.4): 2.061816
• Log P: 2.1298552
• 摩尔折射率: 118.0074 cm^3
• 极化性: 45.901928 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: 2.52
• LOG S: -1.87
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5