1-(2-methylpropyl)-4-{7-[(4-phenylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl}pyrrolidin-2-one

• ChemBase编号: 549343
• 分子式: C29H38N4O3
• 平均质量: 490.63702
• 单一同位素质量: 490.2943911
• SMILES: C1(C(=O)N2Cc3c(OCC2)ccc(c3)CN2CCN(CC2)c2ccccc2)CN(C(=O)C1)CC(C)C
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccc1)C
• InChI: InChI=1S/C29H38N4O3/c1-22(2)18-33-21-25(17-28(33)34)29(35)32-14-15-36-27-9-8-23(16-24(27)20-32)19-30-10-12-31(13-11-30)26-6-4-3-5-7-26/h3-9,16,22,25H,10-15,17-21H2,1-2H3
• InChIKey: MHWNFYNVIJRPAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-4-{7-[(4-phenylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 1-(2-methylpropyl)-4-{7-[(4-phenylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl}pyrrolidin-2-one
• 别名: 1-isobutyl-4-{[7-[(4-phenyl-1-piperazinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 0.82572395
• LogD (pH = 7.4): 2.523524
• Log P: 2.9823449
• 摩尔折射率: 142.7984 cm^3
• 极化性: 54.795834 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5

Provided by Chembridge

• 质子供体: 0
• Log P: 4.45
• LOG S: -2.66
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4