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

• ChemBase编号: 612171
• 分子式: C27H31FN4O2S
• 平均质量: 494.6240432
• 单一同位素质量: 494.21517547
• SMILES: c1(nc(sc1)C(C)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(C)C
• InChI: InChI=1S/C27H31FN4O2S/c1-19(2)26-29-24(18-35-26)27(33)32-13-14-34-25-8-3-20(15-21(25)17-32)16-30-9-11-31(12-10-30)23-6-4-22(28)5-7-23/h3-8,15,18-19H,9-14,16-17H2,1-2H3
• InChIKey: VURIITYPVXZCHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-4-[2-(propan-2-yl)-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-isopropyl-1,3-thiazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-{[4-(4-fluorophenyl)-1-piperazinyl]methyl}-4-[(2-isopropyl-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): 2.8811355
• LogD (pH = 7.4): 4.529788
• Log P: 4.9000835
• 摩尔折射率: 137.8228 cm^3
• 极化性: 51.8641 Å^3
• 极化表面积: 48.91 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: 4
• 质子供体: 0
• Log P: 4.44
• LOG S: -4.72
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 4