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

• ChemBase编号: 340687
• 分子式: C27H31FN4O2S
• 平均质量: 494.6240432
• 单一同位素质量: 494.21517547
• SMILES: n1c(csc1C)CN1CCN(C(=O)CCN2CC(Oc3c(C2)cccc3)c2c(F)cccc2)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)C(=O)CCN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C27H31FN4O2S/c1-20-29-22(19-35-20)17-30-12-14-32(15-13-30)27(33)10-11-31-16-21-6-2-5-9-25(21)34-26(18-31)23-7-3-4-8-24(23)28/h2-9,19,26H,10-18H2,1H3
• InChIKey: LBZGXPDISPXNRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-1-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}propan-1-one
• IUPAC传统名: 3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}propan-1-one
• 别名: 2-(2-fluorophenyl)-4-(3-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-piperazinyl}-3-oxopropyl)-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): 0.5931139
• LogD (pH = 7.4): 2.5978727
• Log P: 3.3027163
• 摩尔折射率: 135.7833 cm^3
• 极化性: 52.438908 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.59
• LOG S: -3.58
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6