7-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-4-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 523499
• 分子式: C29H32FN5O
• 平均质量: 485.5956832
• 单一同位素质量: 485.25908889
• SMILES: c1(nc2c(n1C)cccc2)CN1Cc2c(OCC1)ccc(c2)CN1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C29H32FN5O/c1-32-27-5-3-2-4-26(27)31-29(32)21-34-16-17-36-28-11-6-22(18-23(28)20-34)19-33-12-14-35(15-13-33)25-9-7-24(30)8-10-25/h2-11,18H,12-17,19-21H2,1H3
• InChIKey: TWYMQYJJLCRQIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-4-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-4-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-{[4-(4-fluorophenyl)-1-piperazinyl]methyl}-4-[(1-methyl-1H-benzimidazol-2-yl)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): 2.0834377
• LogD (pH = 7.4): 4.320319
• Log P: 4.7153587
• 摩尔折射率: 142.1494 cm^3
• 极化性: 55.235424 Å^3
• 极化表面积: 36.77 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: 5
• 质子供体: 0
• Log P: 4.66
• LOG S: -4.59
• 极化表面积: 36.77 Å^2
• 可自由旋转的化学键: 5