1-(4-{[4-(1-methylazepane-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 473004
• 分子式: C24H36N4O3
• 平均质量: 428.56764
• 单一同位素质量: 428.27874103
• SMILES: C(=O)(N1Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)C)CC1)C1N(C)CCCCC1
• Canonical SMILES: CN1CCCCCC1C(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C24H36N4O3/c1-19(29)27-12-10-26(11-13-27)17-20-7-8-23-21(16-20)18-28(14-15-31-23)24(30)22-6-4-3-5-9-25(22)2/h7-8,16,22H,3-6,9-15,17-18H2,1-2H3
• InChIKey: URUGAWOKNYAXSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(1-methylazepane-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[4-(1-methylazepane-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperazin-1-yl)ethanone
• 别名: 7-[(4-acetyl-1-piperazinyl)methyl]-4-[(1-methyl-2-azepanyl)carbonyl]-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): -2.4612548
• LogD (pH = 7.4): 0.3995272
• Log P: 1.226141
• 摩尔折射率: 122.1474 cm^3
• 极化性: 47.42959 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.37
• LOG S: 0.78
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 3