1-{3-[7-(3-chlorophenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]phenyl}imidazolidin-2-one

• ChemBase编号: 765975
• 分子式: C26H24ClN3O4
• 平均质量: 477.93946
• 单一同位素质量: 477.14553394
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)ccc2)Cc2c(c(cc(c2)c2cc(Cl)ccc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1cccc(c1)N1CCNC1=O)c1cccc(c1)Cl
• InChI: InChI=1S/C26H24ClN3O4/c1-33-23-15-19(17-4-2-6-21(27)13-17)12-20-16-29(10-11-34-24(20)23)25(31)18-5-3-7-22(14-18)30-9-8-28-26(30)32/h2-7,12-15H,8-11,16H2,1H3,(H,28,32)
• InChIKey: PJVGCEVLLMEIPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[7-(3-chlorophenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]phenyl}imidazolidin-2-one
• IUPAC传统名: 1-{3-[7-(3-chlorophenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl}imidazolidin-2-one
• 别名: 1-(3-{[7-(3-chlorophenyl)-9-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}phenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.585186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5804958
• LogD (pH = 7.4): 3.5804958
• Log P: 3.5804958
• 摩尔折射率: 130.0241 cm^3
• 极化性: 50.67389 Å^3
• 极化表面积: 71.11 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: 4.59
• LOG S: -6.93
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3