1-[(2-fluorophenyl)methyl]-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazin-2-one

• ChemBase编号: 419725
• 分子式: C22H23FN2O3
• 平均质量: 382.4280232
• 单一同位素质量: 382.16927083
• SMILES: N1(C(=O)C2Cc3c(OCC2)cccc3)CC(=O)N(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)N1CCN(C(=O)C1)Cc1ccccc1F
• InChI: InChI=1S/C22H23FN2O3/c23-19-7-3-1-6-18(19)14-24-10-11-25(15-21(24)26)22(27)17-9-12-28-20-8-4-2-5-16(20)13-17/h1-8,17H,9-15H2
• InChIKey: MKHKWSJVOXIDJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazin-2-one
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazin-2-one
• 别名: 1-(2-fluorobenzyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 19.415522
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4217973
• LogD (pH = 7.4): 2.4217973
• Log P: 2.4217973
• 摩尔折射率: 103.4485 cm^3
• 极化性: 39.644775 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.41
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3