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

• ChemBase编号: 560284
• 分子式: C27H32FN5O2
• 平均质量: 477.5736832
• 单一同位素质量: 477.25400351
• SMILES: c1(n(ccn1)C)CN1CCN(C(=O)CCN2CC(Oc3c(C2)cccc3)c2c(F)cccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1nccn1C)CCN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C27H32FN5O2/c1-30-13-11-29-26(30)20-31-14-16-33(17-15-31)27(34)10-12-32-18-21-6-2-5-9-24(21)35-25(19-32)22-7-3-4-8-23(22)28/h2-9,11,13,25H,10,12,14-20H2,1H3
• InChIKey: KFOUTDMWVLQOTH-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-[(1-methyl-1H-imidazol-2-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-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}propan-1-one
• 别名: 2-(2-fluorophenyl)-4-(3-{4-[(1-methyl-1H-imidazol-2-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): -0.45894766
• LogD (pH = 7.4): 1.8955384
• Log P: 2.6177592
• 摩尔折射率: 133.8349 cm^3
• 极化性: 51.472992 Å^3
• 极化表面积: 53.84 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: 6
• 质子供体: 0
• Log P: 3.6
• LOG S: -3.18
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 6