9-hydroxy-7-(5-methylthiophen-2-yl)-N-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide

• ChemBase编号: 720226
• 分子式: C21H20N2O3S
• 平均质量: 380.4601
• 单一同位素质量: 380.11946351
• SMILES: C(=O)(N1Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1)Nc1ccccc1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)C(=O)Nc1ccccc1
• InChI: InChI=1S/C21H20N2O3S/c1-14-7-8-19(27-14)15-11-16-13-23(9-10-26-20(16)18(24)12-15)21(25)22-17-5-3-2-4-6-17/h2-8,11-12,24H,9-10,13H2,1H3,(H,22,25)
• InChIKey: RCEQSXVZTZZYFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-hydroxy-7-(5-methylthiophen-2-yl)-N-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide
• IUPAC传统名: 9-hydroxy-7-(5-methylthiophen-2-yl)-N-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
• 别名: 9-hydroxy-7-(5-methyl-2-thienyl)-N-phenyl-2,3-dihydro-1,4-benzoxazepine-4(5H)-carboxamide

理论计算性质

JChem

• Acid pKa: 9.520932
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.4866676
• LogD (pH = 7.4): 4.4834566
• Log P: 4.4867086
• 摩尔折射率: 107.5612 cm^3
• 极化性: 41.52655 Å^3
• 极化表面积: 61.8 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: 3.39
• LOG S: -4.87
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2