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

• ChemBase编号: 777034
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: C(=O)(N1Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1)NC(C)C
• Canonical SMILES: CC(NC(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)C
• InChI: InChI=1S/C18H22N2O3S/c1-11(2)19-18(22)20-6-7-23-17-14(10-20)8-13(9-15(17)21)16-5-4-12(3)24-16/h4-5,8-9,11,21H,6-7,10H2,1-3H3,(H,19,22)
• InChIKey: GCSKTQNQIQZVRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.520991
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.242482
• LogD (pH = 7.4): 3.2392716
• Log P: 3.2425232
• 摩尔折射率: 95.1702 cm^3
• 极化性: 37.47051 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: 3.16
• LOG S: -4.42
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2