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

• ChemBase编号: 433352
• 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)c1)O)OCCN(C2)CCCOC(=O)C
• Canonical SMILES: CC(=O)OCCCN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C19H23NO4S/c1-13-4-5-18(25-13)15-10-16-12-20(6-3-8-23-14(2)21)7-9-24-19(16)17(22)11-15/h4-5,10-11,22H,3,6-9,12H2,1-2H3
• InChIKey: XNDLDDYENZBJGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.527102
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2827923
• LogD (pH = 7.4): 2.865771
• Log P: 3.1630983
• 摩尔折射率: 98.4674 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.17
• LOG S: -3.54
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6