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

• ChemBase编号: 368568
• 分子式: C23H24FN3O2S
• 平均质量: 425.5189632
• 单一同位素质量: 425.15732624
• SMILES: C1(Oc2c(CN(C1)CCC(=O)NCc1nc(sc1)C)cccc2)c1c(F)cccc1
• Canonical SMILES: O=C(NCc1csc(n1)C)CCN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C23H24FN3O2S/c1-16-26-18(15-30-16)12-25-23(28)10-11-27-13-17-6-2-5-9-21(17)29-22(14-27)19-7-3-4-8-20(19)24/h2-9,15,22H,10-14H2,1H3,(H,25,28)
• InChIKey: WVWJFNLOYFCZJB-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-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide
• IUPAC传统名: 3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide
• 别名: 3-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.4809885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.86660576
• LogD (pH = 7.4): 2.6163483
• Log P: 3.2319205
• 摩尔折射率: 114.8365 cm^3
• 极化性: 44.28237 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: 3.76
• LOG S: -5.05
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6