N-[(1-benzyl-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: 344959
• 分子式: C27H28N4O2S
• 平均质量: 472.60182
• 单一同位素质量: 472.19329716
• SMILES: N1(Cc2c(OC(c3cscc3)C1)ccc(c2)C)CC(=O)NCc1cn(nc1)Cc1ccccc1
• Canonical SMILES: O=C(CN1CC(Oc2c(C1)cc(C)cc2)c1ccsc1)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C27H28N4O2S/c1-20-7-8-25-24(11-20)16-30(17-26(33-25)23-9-10-34-19-23)18-27(32)28-12-22-13-29-31(15-22)14-21-5-3-2-4-6-21/h2-11,13,15,19,26H,12,14,16-18H2,1H3,(H,28,32)
• InChIKey: ZDASDWNPBBXVRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzyl-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-benzylpyrazol-4-yl)methyl]-2-[7-methyl-2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
• 别名: N-[(1-benzyl-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: 15.059285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4101465
• LogD (pH = 7.4): 4.385432
• Log P: 4.435073
• 摩尔折射率: 146.4568 cm^3
• 极化性: 51.81134 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: 4.83
• LOG S: -6.54
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7