N-{2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}-2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamide

• ChemBase编号: 702385
• 分子式: C28H29FN4O3
• 平均质量: 488.5532632
• 单一同位素质量: 488.22236903
• SMILES: C1(=O)N(c2ccc(CC(=O)NCCN3CC(Oc4c(C3)cccc4)c3c(F)cccc3)cc2)CCN1
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCNC1=O)NCCN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C28H29FN4O3/c29-24-7-3-2-6-23(24)26-19-32(18-21-5-1-4-8-25(21)36-26)15-13-30-27(34)17-20-9-11-22(12-10-20)33-16-14-31-28(33)35/h1-12,26H,13-19H2,(H,30,34)(H,31,35)
• InChIKey: AKCKWQWKQNCZMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}-2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamide
• IUPAC传统名: N-{2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}-2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamide
• 别名: N-{2-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}-2-[4-(2-oxo-1-imidazolidinyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.8120575
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7154758
• LogD (pH = 7.4): 3.0537705
• Log P: 3.1889732
• 摩尔折射率: 135.2929 cm^3
• 极化性: 51.863815 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.43
• LOG S: -6.15
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7