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

• ChemBase编号: 563542
• 分子式: C27H33N3O4
• 平均质量: 463.56862
• 单一同位素质量: 463.24710655
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)ccc2)Cc2cc(C(C3CCCCC3)OC)ccc2OCC1
• Canonical SMILES: COC(c1ccc2c(c1)CN(CCO2)C(=O)c1cccc(c1)N1CCNC1=O)C1CCCCC1
• InChI: InChI=1S/C27H33N3O4/c1-33-25(19-6-3-2-4-7-19)20-10-11-24-22(16-20)18-29(14-15-34-24)26(31)21-8-5-9-23(17-21)30-13-12-28-27(30)32/h5,8-11,16-17,19,25H,2-4,6-7,12-15,18H2,1H3,(H,28,32)
• InChIKey: BDGGCVQYWMWLLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{7-[cyclohexyl(methoxy)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-(3-{7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl}phenyl)imidazolidin-2-one
• 别名: 1-(3-{[7-[cyclohexyl(methoxy)methyl]-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): 3.536724
• LogD (pH = 7.4): 3.5367243
• Log P: 3.5367243
• 摩尔折射率: 130.6022 cm^3
• 极化性: 50.043972 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: 4.1
• LOG S: -6.41
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4