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

• ChemBase编号: 787165
• 分子式: C27H27N3O4S
• 平均质量: 489.58598
• 单一同位素质量: 489.17222736
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)ccc2)Cc2c(c(cc(c2)c2ccc(SC)cc2)OC)OCC1
• Canonical SMILES: CSc1ccc(cc1)c1cc2CN(CCOc2c(c1)OC)C(=O)c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C27H27N3O4S/c1-33-24-16-20(18-6-8-23(35-2)9-7-18)14-21-17-29(12-13-34-25(21)24)26(31)19-4-3-5-22(15-19)30-11-10-28-27(30)32/h3-9,14-16H,10-13,17H2,1-2H3,(H,28,32)
• InChIKey: PJZOQIPKOQQDIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{9-methoxy-7-[4-(methylsulfanyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-(3-{9-methoxy-7-[4-(methylsulfanyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl}phenyl)imidazolidin-2-one
• 别名: 1-(3-{[9-methoxy-7-[4-(methylthio)phenyl]-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): 3.6046684
• LogD (pH = 7.4): 3.6046684
• Log P: 3.6046684
• 摩尔折射率: 137.9782 cm^3
• 极化性: 53.69025 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.42
• LOG S: -6.98
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3