N-(1H-1,3-benzodiazol-2-ylmethyl)-2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-methylacetamide

• ChemBase编号: 316680
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: c1(nc2c([nH]1)cccc2)CN(C(=O)CN1Cc2c(OC(C1)CC)ccc(c2)OC)C
• Canonical SMILES: CCC1CN(CC(=O)N(Cc2nc3c([nH]2)cccc3)C)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C23H28N4O3/c1-4-17-13-27(12-16-11-18(29-3)9-10-21(16)30-17)15-23(28)26(2)14-22-24-19-7-5-6-8-20(19)25-22/h5-11,17H,4,12-15H2,1-3H3,(H,24,25)
• InChIKey: KZXGSFWYEFGZQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-2-ylmethyl)-2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-methylacetamide
• IUPAC传统名: N-(1H-1,3-benzodiazol-2-ylmethyl)-2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylacetamide
• 别名: N-(1H-benzimidazol-2-ylmethyl)-2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 11.4693775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4425516
• LogD (pH = 7.4): 2.5159867
• Log P: 2.569163
• 摩尔折射率: 115.0512 cm^3
• 极化性: 46.009148 Å^3
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.85
• LOG S: -3.41
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 4