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

• ChemBase编号: 446806
• 分子式: C21H24F3N3O3
• 平均质量: 423.4287696
• 单一同位素质量: 423.1769763
• SMILES: C(C(F)(F)F)(NC(=O)CN1Cc2c(OC(C1)CC)ccc(c2)OC)c1ncccc1
• Canonical SMILES: CCC1CN(CC(=O)NC(C(F)(F)F)c2ccccn2)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C21H24F3N3O3/c1-3-15-12-27(11-14-10-16(29-2)7-8-18(14)30-15)13-19(28)26-20(21(22,23)24)17-6-4-5-9-25-17/h4-10,15,20H,3,11-13H2,1-2H3,(H,26,28)
• InChIKey: JVHMYIPUAXYHQJ-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-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]acetamide
• 别名: 2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.124297
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6626291
• LogD (pH = 7.4): 3.0028036
• Log P: 3.0169144
• 摩尔折射率: 104.4333 cm^3
• 极化性: 40.044357 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: 3.75
• LOG S: -4.01
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 4