1-(4-{[4-(6-methylpyridine-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 516867
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: N1(C(=O)c2nc(ccc2)C)Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1cccc(n1)C
• InChI: InChI=1S/C23H28N4O3/c1-17-4-3-5-21(24-17)23(29)27-12-13-30-22-7-6-19(14-20(22)16-27)15-25-8-10-26(11-9-25)18(2)28/h3-7,14H,8-13,15-16H2,1-2H3
• InChIKey: AUAIVUOPBYOECU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(6-methylpyridine-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-(6-methylpyridine-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-[(6-methyl-2-pyridinyl)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): -0.17743228
• LogD (pH = 7.4): 0.913437
• Log P: 0.9814739
• 摩尔折射率: 114.9632 cm^3
• 极化性: 43.99459 Å^3
• 极化表面积: 65.98 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: 1.53
• LOG S: -1.4
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 3