N-{2-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}acetamide

• ChemBase编号: 619616
• 分子式: C18H20N2O4S
• 平均质量: 360.4274
• 单一同位素质量: 360.11437813
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(C(=O)CNC(=O)C)C1
• Canonical SMILES: CC(=O)NCC(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C18H20N2O4S/c1-11-3-4-16(25-11)13-7-14-10-20(17(23)9-19-12(2)21)5-6-24-18(14)15(22)8-13/h3-4,7-8,22H,5-6,9-10H2,1-2H3,(H,19,21)
• InChIKey: OGIWDHQPWJKOCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}acetamide
• IUPAC传统名: N-{2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl}acetamide
• 别名: N-{2-[9-hydroxy-7-(5-methyl-2-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-oxoethyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.520877
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4736853
• LogD (pH = 7.4): 1.4704741
• Log P: 1.4737264
• 摩尔折射率: 95.2329 cm^3
• 极化性: 37.56032 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.53
• LOG S: -3.13
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 3