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

• ChemBase编号: 397402
• 分子式: C29H31N3O6
• 平均质量: 517.57294
• 单一同位素质量: 517.22128573
• SMILES: c12c(c(cc(c2)c2cc(c(cc2)OC)OC)OC)OCCN(C(=O)Cc2ccc(N3C(=O)NCC3)cc2)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1ccc(cc1)N1CCNC1=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C29H31N3O6/c1-35-24-9-6-20(16-25(24)36-2)21-15-22-18-31(12-13-38-28(22)26(17-21)37-3)27(33)14-19-4-7-23(8-5-19)32-11-10-30-29(32)34/h4-9,15-17H,10-14,18H2,1-3H3,(H,30,34)
• InChIKey: RQJMLHRHDMRJQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-[7-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl}phenyl)imidazolidin-2-one
• 别名: 1-(4-{2-[7-(3,4-dimethoxyphenyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6412742
• LogD (pH = 7.4): 2.6412742
• Log P: 2.6412742
• 摩尔折射率: 142.1971 cm^3
• 极化性: 55.90226 Å^3
• 极化表面积: 89.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.49
• LOG S: -5.82
• 极化表面积: 89.57 Å^2
• 可自由旋转的化学键: 4