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

• ChemBase编号: 316710
• 分子式: C23H30N4O4
• 平均质量: 426.5087
• 单一同位素质量: 426.22670546
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CN2CCN(C(=O)C)CC2)noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C23H30N4O4/c1-3-4-20-14-21(24-31-20)23(29)27-11-12-30-22-6-5-18(13-19(22)16-27)15-25-7-9-26(10-8-25)17(2)28/h5-6,13-14H,3-4,7-12,15-16H2,1-2H3
• InChIKey: AZHXAIQFUFEAAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(5-propyl-1,2-oxazole-3-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-(5-propyl-1,2-oxazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperazin-1-yl)ethanone
• 别名: 7-[(4-acetyl-1-piperazinyl)methyl]-4-[(5-propyl-3-isoxazolyl)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): 0.44015294
• LogD (pH = 7.4): 1.5309381
• Log P: 1.598974
• 摩尔折射率: 118.2453 cm^3
• 极化性: 44.589535 Å^3
• 极化表面积: 79.12 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: 6
• 质子供体: 0
• Log P: 1.95
• LOG S: -1.83
• 极化表面积: 79.12 Å^2
• 可自由旋转的化学键: 3