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

• ChemBase编号: 531971
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(Cc2c(OC(C1)CC)ccc(c2)OC)CC(=O)NCCc1cnccc1
• Canonical SMILES: CCC1CN(CC(=O)NCCc2cccnc2)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C21H27N3O3/c1-3-18-14-24(13-17-11-19(26-2)6-7-20(17)27-18)15-21(25)23-10-8-16-5-4-9-22-12-16/h4-7,9,11-12,18H,3,8,10,13-15H2,1-2H3,(H,23,25)
• InChIKey: MADGVSFIFCOLFN-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-[2-(pyridin-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(pyridin-3-yl)ethyl]acetamide
• 别名: 2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[2-(3-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.14154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9671599
• LogD (pH = 7.4): 2.008168
• Log P: 2.0570512
• 摩尔折射率: 104.5151 cm^3
• 极化性: 40.790745 Å^3
• 极化表面积: 63.69 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: 1
• Log P: 2.9
• LOG S: -2.92
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5