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

• ChemBase编号: 532860
• 分子式: C25H27FN4O2S
• 平均质量: 466.5708832
• 单一同位素质量: 466.18387534
• SMILES: c1(nc(sc1)C)C(=O)N1Cc2c(OCC1)ccc(c2)CN1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1csc(n1)C
• InChI: InChI=1S/C25H27FN4O2S/c1-18-27-23(17-33-18)25(31)30-12-13-32-24-7-2-19(14-20(24)16-30)15-28-8-10-29(11-9-28)22-5-3-21(26)4-6-22/h2-7,14,17H,8-13,15-16H2,1H3
• InChIKey: WZWKOQRUJGLVSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-4-(2-methyl-1,3-thiazole-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-4-(2-methyl-1,3-thiazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-{[4-(4-fluorophenyl)-1-piperazinyl]methyl}-4-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-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): 1.6376122
• LogD (pH = 7.4): 3.2862659
• Log P: 3.6565614
• 摩尔折射率: 128.6214 cm^3
• 极化性: 48.19135 Å^3
• 极化表面积: 48.91 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: 3.52
• LOG S: -4.16
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 4