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

• ChemBase编号: 853790
• 分子式: C19H18N2O3S
• 平均质量: 354.42282
• 单一同位素质量: 354.10381345
• SMILES: N1(C(=O)c2[nH]ccc2)Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C19H18N2O3S/c1-12-4-5-17(25-12)13-9-14-11-21(19(23)15-3-2-6-20-15)7-8-24-18(14)16(22)10-13/h2-6,9-10,20,22H,7-8,11H2,1H3
• InChIKey: HCMTUDYAAMATIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.521066
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4330282
• LogD (pH = 7.4): 3.4298184
• Log P: 3.4330692
• 摩尔折射率: 97.7362 cm^3
• 极化性: 37.89921 Å^3
• 极化表面积: 65.56 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: 3
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.71
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 2