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

• ChemBase编号: 491634
• 分子式: C28H31N3O5
• 平均质量: 489.56284
• 单一同位素质量: 489.22637111
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CN2CCN(C(=O)C)CC2)oc(cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C28H31N3O5/c1-20(32)30-13-11-29(12-14-30)18-21-3-8-25-23(17-21)19-31(15-16-35-25)28(33)27-10-9-26(36-27)22-4-6-24(34-2)7-5-22/h3-10,17H,11-16,18-19H2,1-2H3
• InChIKey: CAUQYVIBUHKFMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({4-[5-(4-methoxyphenyl)furan-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-[5-(4-methoxyphenyl)furan-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-[5-(4-methoxyphenyl)-2-furoyl]-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): 0.99290717
• LogD (pH = 7.4): 2.0836918
• Log P: 2.1517277
• 摩尔折射率: 136.7684 cm^3
• 极化性: 53.454853 Å^3
• 极化表面积: 75.46 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: 3.38
• LOG S: -1.99
• 极化表面积: 75.46 Å^2
• 可自由旋转的化学键: 4