3-(dimethyl-1,2-oxazol-4-yl)-1-{7-[(4-phenylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}propan-1-one

• ChemBase编号: 344554
• 分子式: C28H34N4O3
• 平均质量: 474.59456
• 单一同位素质量: 474.26309097
• SMILES: c1(c(onc1C)C)CCC(=O)N1Cc2c(OCC1)ccc(c2)CN1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccc1)CCc1c(C)noc1C
• InChI: InChI=1S/C28H34N4O3/c1-21-26(22(2)35-29-21)9-11-28(33)32-16-17-34-27-10-8-23(18-24(27)20-32)19-30-12-14-31(15-13-30)25-6-4-3-5-7-25/h3-8,10,18H,9,11-17,19-20H2,1-2H3
• InChIKey: FCOUZONIZDLKFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-{7-[(4-phenylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-{7-[(4-phenylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}propan-1-one
• 别名: 4-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-7-[(4-phenyl-1-piperazinyl)methyl]-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): 1.3096876
• LogD (pH = 7.4): 3.007541
• Log P: 3.4663627
• 摩尔折射率: 138.9635 cm^3
• 极化性: 52.36638 Å^3
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.03
• LOG S: -4.35
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 6