2-(dimethyl-1,3-thiazol-5-yl)-1-(7-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase编号: 453705
• 分子式: C27H31FN4O2S
• 平均质量: 494.6240432
• 单一同位素质量: 494.21517547
• SMILES: c1(CC(=O)N2Cc3c(OCC2)ccc(c3)CN2CCN(c3ccc(cc3)F)CC2)sc(nc1C)C
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C27H31FN4O2S/c1-19-26(35-20(2)29-19)16-27(33)32-13-14-34-25-8-3-21(15-22(25)18-32)17-30-9-11-31(12-10-30)24-6-4-23(28)5-7-24/h3-8,15H,9-14,16-18H2,1-2H3
• InChIKey: MMVDNTZBRGLSBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-1-(7-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-1-(7-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
• 别名: 4-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-7-{[4-(4-fluorophenyl)-1-piperazinyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 摩尔折射率: 137.4204 cm^3
• 极化性: 51.97976 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
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4938383
• LogD (pH = 7.4): 3.1443539
• Log P: 3.514686

Provided by Chembridge

• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 4.86
• LOG S: -4.95