2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]acetamide

• ChemBase编号: 322707
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: N1(Cc2c(OC(C1)CC)ccc(c2)OC)CC(=O)NC(CCn1cncc1)c1ccccc1
• Canonical SMILES: CCC1CN(CC(=O)NC(c2ccccc2)CCn2cncc2)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C26H32N4O3/c1-3-22-17-30(16-21-15-23(32-2)9-10-25(21)33-22)18-26(31)28-24(20-7-5-4-6-8-20)11-13-29-14-12-27-19-29/h4-10,12,14-15,19,22,24H,3,11,13,16-18H2,1-2H3,(H,28,31)
• InChIKey: ZPTQZFPBKZKEIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]acetamide
• IUPAC传统名: 2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(imidazol-1-yl)-1-phenylpropyl]acetamide
• 别名: 2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.885413
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4509689
• LogD (pH = 7.4): 2.8939462
• Log P: 3.012716
• 摩尔折射率: 128.3931 cm^3
• 极化性: 49.939156 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.28
• LOG S: -4.46
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7