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

• ChemBase编号: 632967
• 分子式: C25H28FN3O2S
• 平均质量: 453.5721232
• 单一同位素质量: 453.18862637
• SMILES: C1(Oc2c(CN(C1)CCC(=O)NCCCc1c(ncs1)C)cccc2)c1c(F)cccc1
• Canonical SMILES: O=C(CCN1Cc2ccccc2OC(C1)c1ccccc1F)NCCCc1scnc1C
• InChI: InChI=1S/C25H28FN3O2S/c1-18-24(32-17-28-18)11-6-13-27-25(30)12-14-29-15-19-7-2-5-10-22(19)31-23(16-29)20-8-3-4-9-21(20)26/h2-5,7-10,17,23H,6,11-16H2,1H3,(H,27,30)
• InChIKey: PZBDIWGQYVQSOC-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-(4-methyl-1,3-thiazol-5-yl)propyl]propanamide
• IUPAC传统名: 3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]propanamide
• 别名: 3-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.84788
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6038158
• LogD (pH = 7.4): 3.36221
• Log P: 4.024423
• 摩尔折射率: 124.8036 cm^3
• 极化性: 47.95689 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.27
• LOG S: -5.73
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8