3-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]propanamide

• ChemBase编号: 422227
• 分子式: C23H28F3N3O2
• 平均质量: 435.4825296
• 单一同位素质量: 435.21336181
• SMILES: C(C(NC(=O)CCN1Cc2c(OC(C1)CCCC)cccc2)c1cnccc1)(F)(F)F
• Canonical SMILES: CCCCC1CN(CCC(=O)NC(C(F)(F)F)c2cccnc2)Cc2c(O1)cccc2
• InChI: InChI=1S/C23H28F3N3O2/c1-2-3-9-19-16-29(15-18-7-4-5-10-20(18)31-19)13-11-21(30)28-22(23(24,25)26)17-8-6-12-27-14-17/h4-8,10,12,14,19,22H,2-3,9,11,13,15-16H2,1H3,(H,28,30)
• InChIKey: ZZVJVSVZLCECIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]propanamide
• IUPAC传统名: 3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]propanamide
• 别名: 3-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[2,2,2-trifluoro-1-(3-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.533715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1885109
• LogD (pH = 7.4): 2.9977088
• Log P: 3.840352
• 摩尔折射率: 112.3186 cm^3
• 极化性: 42.96845 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.87
• LOG S: -5.78
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6