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

• ChemBase编号: 349508
• 分子式: C27H34N4O3
• 平均质量: 462.58386
• 单一同位素质量: 462.26309097
• SMILES: N1(C(=O)c2ccc(N3CCCC3)cc2)Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C27H34N4O3/c1-21(32)29-14-12-28(13-15-29)19-22-4-9-26-24(18-22)20-31(16-17-34-26)27(33)23-5-7-25(8-6-23)30-10-2-3-11-30/h4-9,18H,2-3,10-17,19-20H2,1H3
• InChIKey: WFCBPDUXECLXOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({4-[4-(pyrrolidin-1-yl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-({4-[4-(pyrrolidin-1-yl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethanone
• 别名: 7-[(4-acetyl-1-piperazinyl)methyl]-4-[4-(1-pyrrolidinyl)benzoyl]-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): 1.0314369
• LogD (pH = 7.4): 2.1276612
• Log P: 2.1957672
• 摩尔折射率: 134.8702 cm^3
• 极化性: 50.89161 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.24
• LOG S: -3.01
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4