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

• ChemBase编号: 630695
• 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(C(=O)CCOC)C1
• Canonical SMILES: COCCC(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C18H21NO4S/c1-12-3-4-16(24-12)13-9-14-11-19(17(21)5-7-22-2)6-8-23-18(14)15(20)10-13/h3-4,9-10,20H,5-8,11H2,1-2H3
• InChIKey: MEVIUKNGAIOSTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.521126
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6418598
• LogD (pH = 7.4): 2.6386502
• Log P: 2.6419008
• 摩尔折射率: 93.5822 cm^3
• 极化性: 37.03137 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: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.63
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4