4-(4-methyl-1,3-oxazole-5-carbonyl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 504613
• 分子式: C19H18N2O4S
• 平均质量: 370.42222
• 单一同位素质量: 370.09872807
• SMILES: c1(C(=O)N2Cc3c(c(cc(c4sc(cc4)C)c3)O)OCC2)c(nco1)C
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)C(=O)c1ocnc1C
• InChI: InChI=1S/C19H18N2O4S/c1-11-3-4-16(26-11)13-7-14-9-21(5-6-24-18(14)15(22)8-13)19(23)17-12(2)20-10-25-17/h3-4,7-8,10,22H,5-6,9H2,1-2H3
• InChIKey: QEQJAENTDVBALX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.52109
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4264054
• LogD (pH = 7.4): 2.4231958
• Log P: 2.4264467
• 摩尔折射率: 98.2783 cm^3
• 极化性: 37.9664 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.99
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 2