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

• ChemBase编号: 614018
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(Cc2c(OC(C1)C)cc(cc2)OC)CC(=O)NCCc1nccnc1
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)CC(=O)NCCc1cnccn1
• InChI: InChI=1S/C19H24N4O3/c1-14-11-23(12-15-3-4-17(25-2)9-18(15)26-14)13-19(24)22-6-5-16-10-20-7-8-21-16/h3-4,7-10,14H,5-6,11-13H2,1-2H3,(H,22,24)
• InChIKey: ORFYYDKSGKXSTB-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-[2-(pyrazin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(pyrazin-2-yl)ethyl]acetamide
• 别名: 2-(8-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[2-(2-pyrazinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.717435
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.46456808
• LogD (pH = 7.4): 0.31768382
• Log P: 0.34667978
• 摩尔折射率: 97.2564 cm^3
• 极化性: 38.065273 Å^3
• 极化表面积: 76.58 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: 6
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.24
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 5