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

• ChemBase编号: 497456
• 分子式: C26H28N4O3S
• 平均质量: 476.59052
• 单一同位素质量: 476.18821178
• SMILES: C1(=O)N(c2ccc(CC(=O)NCCN3Cc4c(OC(c5cscc5)C3)cccc4)cc2)CCN1
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCNC1=O)NCCN1CC(Oc2c(C1)cccc2)c1ccsc1
• InChI: InChI=1S/C26H28N4O3S/c31-25(15-19-5-7-22(8-6-19)30-13-11-28-26(30)32)27-10-12-29-16-20-3-1-2-4-23(20)33-24(17-29)21-9-14-34-18-21/h1-9,14,18,24H,10-13,15-17H2,(H,27,31)(H,28,32)
• InChIKey: UKSXXEGFLRSXIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.146828
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1592916
• LogD (pH = 7.4): 2.6277816
• Log P: 2.826713
• 摩尔折射率: 132.1823 cm^3
• 极化性: 50.86122 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: 2.77
• LOG S: -5.98
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7