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

• ChemBase编号: 431001
• 分子式: C19H21NO3S
• 平均质量: 343.43994
• 单一同位素质量: 343.12421454
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(C1)C(=O)C/C=C/C
• Canonical SMILES: C/C=C/CC(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C19H21NO3S/c1-3-4-5-18(22)20-8-9-23-19-15(12-20)10-14(11-16(19)21)17-7-6-13(2)24-17/h3-4,6-7,10-11,21H,5,8-9,12H2,1-2H3/b4-3+
• InChIKey: HXFQRDVHFLWURW-ONEGZZNKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.521125
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.80672
• LogD (pH = 7.4): 3.8035107
• Log P: 3.806761
• 摩尔折射率: 97.3749 cm^3
• 极化性: 37.933395 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 3.57
• LOG S: -4.75
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3