3-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-[(3-methylpyridin-2-yl)methyl]propanamide

• ChemBase编号: 340452
• 分子式: C25H26FN3O2
• 平均质量: 419.4912432
• 单一同位素质量: 419.20090531
• SMILES: C1(Oc2c(CN(C1)CCC(=O)NCc1ncccc1C)cccc2)c1c(F)cccc1
• Canonical SMILES: O=C(NCc1ncccc1C)CCN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C25H26FN3O2/c1-18-7-6-13-27-22(18)15-28-25(30)12-14-29-16-19-8-2-5-11-23(19)31-24(17-29)20-9-3-4-10-21(20)26/h2-11,13,24H,12,14-17H2,1H3,(H,28,30)
• InChIKey: NNFBZWZEPYFADL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-[(3-methylpyridin-2-yl)methyl]propanamide
• IUPAC传统名: 3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(3-methylpyridin-2-yl)methyl]propanamide
• 别名: 3-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-[(3-methyl-2-pyridinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.656865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3070823
• LogD (pH = 7.4): 3.1049325
• Log P: 3.745812
• 摩尔折射率: 118.0717 cm^3
• 极化性: 45.59384 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 3.87
• LOG S: -5.03
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6