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

• ChemBase编号: 742097
• 分子式: C20H24N2O5S
• 平均质量: 404.47996
• 单一同位素质量: 404.14059288
• SMILES: N1(C(=O)C(NC(=O)C)CO)Cc2c(c(cc(c3sc(cc3)C)c2)OC)OCC1
• Canonical SMILES: OCC(C(=O)N1CCOc2c(C1)cc(cc2OC)c1ccc(s1)C)NC(=O)C
• InChI: InChI=1S/C20H24N2O5S/c1-12-4-5-18(28-12)14-8-15-10-22(20(25)16(11-23)21-13(2)24)6-7-27-19(15)17(9-14)26-3/h4-5,8-9,16,23H,6-7,10-11H2,1-3H3,(H,21,24)
• InChIKey: UUPZLRCQMHVGEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-hydroxy-1-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl}acetamide
• IUPAC传统名: N-{3-hydroxy-1-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl}acetamide
• 别名: N-{1-(hydroxymethyl)-2-[9-methoxy-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: 12.047237
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1414746
• LogD (pH = 7.4): 1.141466
• Log P: 1.1414747
• 摩尔折射率: 105.7528 cm^3
• 极化性: 41.946552 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.25
• LOG S: -4.07
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 5