1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase编号: 706333
• 分子式: C24H30FN3O3
• 平均质量: 427.5117032
• 单一同位素质量: 427.22712006
• SMILES: N1(CC(=O)N2CCN(Cc3cc(F)ccc3)CC2)Cc2c(OC(C1)C)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)CC(=O)N1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C24H30FN3O3/c1-18-14-27(16-20-6-7-22(30-2)13-23(20)31-18)17-24(29)28-10-8-26(9-11-28)15-19-4-3-5-21(25)12-19/h3-7,12-13,18H,8-11,14-17H2,1-2H3
• InChIKey: UKASDSLCUNZBPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
• 别名: 4-{2-[4-(3-fluorobenzyl)-1-piperazinyl]-2-oxoethyl}-8-methoxy-2-methyl-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): 0.9471465
• LogD (pH = 7.4): 2.5911562
• Log P: 2.6770375
• 摩尔折射率: 118.5562 cm^3
• 极化性: 45.828926 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 4.75
• LOG S: -1.58
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4