7-(5-methylthiophen-2-yl)-4-(1H-pyrazole-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 537005
• 分子式: C18H17N3O3S
• 平均质量: 355.41088
• 单一同位素质量: 355.09906242
• SMILES: N1(C(=O)c2n[nH]cc2)Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C18H17N3O3S/c1-11-2-3-16(25-11)12-8-13-10-21(18(23)14-4-5-19-20-14)6-7-24-17(13)15(22)9-12/h2-5,8-9,22H,6-7,10H2,1H3,(H,19,20)
• InChIKey: KJROZKIGDHELPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-methylthiophen-2-yl)-4-(1H-pyrazole-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(5-methylthiophen-2-yl)-4-(1H-pyrazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(5-methyl-2-thienyl)-4-(1H-pyrazol-3-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.452384
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1231685
• LogD (pH = 7.4): 3.1194088
• Log P: 3.1232183
• 摩尔折射率: 96.4153 cm^3
• 极化性: 37.01692 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.49
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 2