2-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]acetamide

• ChemBase编号: 740993
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: n1c([nH]c2c1cc(cc2)C)C(NC(=O)CN1Cc2c(OC(C1)C)cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)CC(=O)NC(c1nc2c([nH]1)ccc(c2)C)C
• InChI: InChI=1S/C23H28N4O3/c1-14-5-8-19-20(9-14)26-23(25-19)16(3)24-22(28)13-27-11-15(2)30-21-10-18(29-4)7-6-17(21)12-27/h5-10,15-16H,11-13H2,1-4H3,(H,24,28)(H,25,26)
• InChIKey: PPVQRPLRLDWCBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]acetamide
• 别名: 2-(8-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[1-(5-methyl-1H-benzimidazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.637987
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9773477
• LogD (pH = 7.4): 2.876811
• Log P: 2.9051502
• 摩尔折射率: 115.1656 cm^3
• 极化性: 45.929733 Å^3
• 极化表面积: 79.48 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: 5
• 质子供体: 2
• Log P: 3.88
• LOG S: -4.13
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 4