methyl 2-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]butanoate

• ChemBase编号: 458718
• 分子式: C19H23NO4S
• 平均质量: 361.45522
• 单一同位素质量: 361.13477922
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(C1)C(C(=O)OC)CC
• Canonical SMILES: CCC(N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)C(=O)OC
• InChI: InChI=1S/C19H23NO4S/c1-4-15(19(22)23-3)20-7-8-24-18-14(11-20)9-13(10-16(18)21)17-6-5-12(2)25-17/h5-6,9-10,15,21H,4,7-8,11H2,1-3H3
• InChIKey: PPAYLAHXTSCQKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.522504
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.807615
• LogD (pH = 7.4): 4.0595746
• Log P: 4.0672793
• 摩尔折射率: 98.0298 cm^3
• 极化性: 39.258595 Å^3
• 极化表面积: 59.0 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: 1
• Log P: 3.87
• LOG S: -4.13
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5