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

• ChemBase编号: 575479
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(C(=O)NCC)C1
• Canonical SMILES: CCNC(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C17H20N2O3S/c1-3-18-17(21)19-6-7-22-16-13(10-19)8-12(9-14(16)20)15-5-4-11(2)23-15/h4-5,8-9,20H,3,6-7,10H2,1-2H3,(H,18,21)
• InChIKey: BFPQOSMNGQWKRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide
• IUPAC传统名: N-ethyl-9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
• 别名: N-ethyl-9-hydroxy-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): 2.825907
• LogD (pH = 7.4): 2.8226967
• Log P: 2.825948
• 摩尔折射率: 90.7514 cm^3
• 极化性: 35.63061 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: 2.81
• LOG S: -4.02
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2