4-[(2-chloro-6-fluorophenyl)methyl]-3-[2-oxo-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]piperazin-2-one

• ChemBase编号: 681322
• 分子式: C22H23ClFN3O3
• 平均质量: 431.8877232
• 单一同位素质量: 431.14119751
• SMILES: N1(C(CC(=O)N2Cc3c(OCC2)cccc3)C(=O)NCC1)Cc1c(Cl)cccc1F
• Canonical SMILES: O=C(N1CCOc2c(C1)cccc2)CC1C(=O)NCCN1Cc1c(F)cccc1Cl
• InChI: InChI=1S/C22H23ClFN3O3/c23-17-5-3-6-18(24)16(17)14-26-9-8-25-22(29)19(26)12-21(28)27-10-11-30-20-7-2-1-4-15(20)13-27/h1-7,19H,8-14H2,(H,25,29)
• InChIKey: GTWFNFXZXYSCJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-chloro-6-fluorophenyl)methyl]-3-[2-oxo-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]piperazin-2-one
• IUPAC传统名: 4-[(2-chloro-6-fluorophenyl)methyl]-3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]piperazin-2-one
• 别名: 4-(2-chloro-6-fluorobenzyl)-3-[2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-2-oxoethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.746742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.250875
• LogD (pH = 7.4): 2.3458571
• Log P: 2.3472197
• 摩尔折射率: 111.7081 cm^3
• 极化性: 43.08617 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.61
• LOG S: -0.96
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4