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

• ChemBase编号: 387598
• 分子式: C27H26ClN3O4
• 平均质量: 491.96604
• 单一同位素质量: 491.16118401
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)OC)OCCN(C(=O)Cc2ccc(N3C(=O)NCC3)cc2)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1ccc(cc1)N1CCNC1=O)c1cccc(c1)Cl
• InChI: InChI=1S/C27H26ClN3O4/c1-34-24-16-20(19-3-2-4-22(28)15-19)14-21-17-30(11-12-35-26(21)24)25(32)13-18-5-7-23(8-6-18)31-10-9-29-27(31)33/h2-8,14-16H,9-13,17H2,1H3,(H,29,33)
• InChIKey: UMRQWPMKZNGZTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.585336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5606613
• LogD (pH = 7.4): 3.5606613
• Log P: 3.5606613
• 摩尔折射率: 134.0755 cm^3
• 极化性: 52.72875 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: 3.55
• LOG S: -6.86
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4