2-hydroxy-1-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one

• ChemBase编号: 785105
• 分子式: C19H23NO4S
• 平均质量: 361.45522
• 单一同位素质量: 361.13477922
• SMILES: N1(C(=O)C(O)(C)C)Cc2c(c(cc(c3sc(cc3)C)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C(O)(C)C)c1ccc(s1)C
• InChI: InChI=1S/C19H23NO4S/c1-12-5-6-16(25-12)13-9-14-11-20(18(21)19(2,3)22)7-8-24-17(14)15(10-13)23-4/h5-6,9-10,22H,7-8,11H2,1-4H3
• InChIKey: WYOSCOWALMRHTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.303189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9091856
• LogD (pH = 7.4): 2.9091852
• Log P: 2.9091856
• 摩尔折射率: 97.8211 cm^3
• 极化性: 38.86985 Å^3
• 极化表面积: 59.0 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: 1
• Log P: 2.79
• LOG S: -4.22
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3