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

• ChemBase编号: 390009
• 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)NCCCn1nccc1
• Canonical SMILES: O=C(CN1CC(Oc2c(C1)cc(C)cc2)c1ccsc1)NCCCn1cccn1
• InChI: InChI=1S/C22H26N4O2S/c1-17-4-5-20-19(12-17)13-25(14-21(28-20)18-6-11-29-16-18)15-22(27)23-7-2-9-26-10-3-8-24-26/h3-6,8,10-12,16,21H,2,7,9,13-15H2,1H3,(H,23,27)
• InChIKey: ULGBQGGRUQICAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.213978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7146571
• LogD (pH = 7.4): 2.783707
• Log P: 2.8478074
• 摩尔折射率: 126.186 cm^3
• 极化性: 44.148003 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.82
• LOG S: -5.17
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7