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

• ChemBase编号: 744254
• 分子式: C18H21NO4S
• 平均质量: 347.42864
• 单一同位素质量: 347.11912916
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(C1)C(C(=O)OC)C
• Canonical SMILES: COC(=O)C(N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)C
• InChI: InChI=1S/C18H21NO4S/c1-11-4-5-16(24-11)13-8-14-10-19(12(2)18(21)22-3)6-7-23-17(14)15(20)9-13/h4-5,8-9,12,20H,6-7,10H2,1-3H3
• InChIKey: ISJCFSMSIIDMQP-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]propanoate
• IUPAC传统名: methyl 2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoate
• 别名: methyl 2-[9-hydroxy-7-(5-methyl-2-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]propanoate

理论计算性质

JChem

• Acid pKa: 9.522479
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4002721
• LogD (pH = 7.4): 3.539358
• Log P: 3.544757
• 摩尔折射率: 93.5058 cm^3
• 极化性: 37.418243 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.34
• LOG S: -3.58
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4