N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-2-(2,4,6-trifluorophenyl)acetamide

• ChemBase编号: 337480
• 分子式: C22H25F3N2O3
• 平均质量: 422.4407096
• 单一同位素质量: 422.18172733
• SMILES: c1(c(cc(cc1F)F)F)CC(=O)NCCN1Cc2c(OC(C1)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(CCNC(=O)Cc2c(F)cc(cc2F)F)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C22H25F3N2O3/c1-3-16-13-27(12-14-8-17(29-2)4-5-21(14)30-16)7-6-26-22(28)11-18-19(24)9-15(23)10-20(18)25/h4-5,8-10,16H,3,6-7,11-13H2,1-2H3,(H,26,28)
• InChIKey: SYAXKDUVEGEUFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-2-(2,4,6-trifluorophenyl)acetamide
• IUPAC传统名: N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2-(2,4,6-trifluorophenyl)acetamide
• 别名: N-[2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-2-(2,4,6-trifluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.94293
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0951788
• LogD (pH = 7.4): 3.4912417
• Log P: 3.651181
• 摩尔折射率: 107.2656 cm^3
• 极化性: 40.784916 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 4.56
• LOG S: -4.35
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5