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

• ChemBase编号: 372410
• 分子式: C24H30FN3O3
• 平均质量: 427.5117032
• 单一同位素质量: 427.22712006
• SMILES: N1(C(=O)C)CCN(Cc2cc3CN(Cc4c(cc(cc4)OC)F)CCOc3cc2)CC1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCOc2c(C1)cc(cc2)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C24H30FN3O3/c1-18(29)28-9-7-26(8-10-28)15-19-3-6-24-21(13-19)17-27(11-12-31-24)16-20-4-5-22(30-2)14-23(20)25/h3-6,13-14H,7-12,15-17H2,1-2H3
• InChIKey: RJSOICAWUVQDKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({4-[(2-fluoro-4-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-({4-[(2-fluoro-4-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethanone
• 别名: 7-[(4-acetyl-1-piperazinyl)methyl]-4-(2-fluoro-4-methoxybenzyl)-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): 0.37459296
• LogD (pH = 7.4): 2.1927052
• Log P: 2.310361
• 摩尔折射率: 119.2511 cm^3
• 极化性: 45.823837 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: 3.26
• LOG S: -0.78
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4