2-(1H-imidazol-2-yl)-N-{2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}benzamide

• ChemBase编号: 449594
• 分子式: C28H28N4O3
• 平均质量: 468.54692
• 单一同位素质量: 468.21614078
• SMILES: C1(Oc2c(CN(C1)CCNC(=O)c1c(c3ncc[nH]3)cccc1)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1CN(CCNC(=O)c2ccccc2c2ncc[nH]2)Cc2c(O1)cccc2
• InChI: InChI=1S/C28H28N4O3/c1-34-25-13-7-5-11-23(25)26-19-32(18-20-8-2-6-12-24(20)35-26)17-16-31-28(33)22-10-4-3-9-21(22)27-29-14-15-30-27/h2-15,26H,16-19H2,1H3,(H,29,30)(H,31,33)
• InChIKey: ISPVBEDKIXTWHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-2-yl)-N-{2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}benzamide
• IUPAC传统名: 2-(1H-imidazol-2-yl)-N-{2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}benzamide
• 别名: 2-(1H-imidazol-2-yl)-N-{2-[2-(2-methoxyphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 12.355636
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7165126
• LogD (pH = 7.4): 3.7514658
• Log P: 3.9943528
• 摩尔折射率: 145.9614 cm^3
• 极化性: 52.63166 Å^3
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.3
• LOG S: -6.04
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 6