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

• ChemBase编号: 441685
• 分子式: C30H34FN3O2
• 平均质量: 487.6082632
• 单一同位素质量: 487.26350556
• SMILES: N1(C(=O)CCCc2ccccc2)Cc2c(OCC1)ccc(c2)CN1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)CCCc1ccccc1
• InChI: InChI=1S/C30H34FN3O2/c31-27-10-12-28(13-11-27)33-17-15-32(16-18-33)22-25-9-14-29-26(21-25)23-34(19-20-36-29)30(35)8-4-7-24-5-2-1-3-6-24/h1-3,5-6,9-14,21H,4,7-8,15-20,22-23H2
• InChIKey: VHIRLWMKICLVCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3391883
• LogD (pH = 7.4): 4.987848
• Log P: 5.358156
• 摩尔折射率: 142.5977 cm^3
• 极化性: 54.352478 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.54
• LOG S: -5.66
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7