N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-[7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide

• ChemBase编号: 345535
• 分子式: C22H26N4O2S
• 平均质量: 410.53244
• 单一同位素质量: 410.17764709
• SMILES: N1(Cc2c(OC(c3cscc3)C1)ccc(c2)C)CC(=O)NCc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CNC(=O)CN1CC(Oc2c(C1)cc(C)cc2)c1ccsc1
• InChI: InChI=1S/C22H26N4O2S/c1-3-26-11-17(10-24-26)9-23-22(27)14-25-12-19-8-16(2)4-5-20(19)28-21(13-25)18-6-7-29-15-18/h4-8,10-11,15,21H,3,9,12-14H2,1-2H3,(H,23,27)
• InChIKey: BQEXRYBFRKUDJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-[7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide
• IUPAC传统名: N-[(1-ethylpyrazol-4-yl)methyl]-2-[7-methyl-2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-[7-methyl-2-(3-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.013839
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0408976
• LogD (pH = 7.4): 3.0175774
• Log P: 3.0674078
• 摩尔折射率: 126.5928 cm^3
• 极化性: 44.064682 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 3.44
• LOG S: -5.23
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5