4-(2,5-dihydro-1H-pyrrole-2-carbonyl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 518965
• 分子式: C19H20N2O3S
• 平均质量: 356.4387
• 单一同位素质量: 356.11946351
• SMILES: N1(C(=O)C2NCC=C2)Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)C1C=CCN1
• InChI: InChI=1S/C19H20N2O3S/c1-12-4-5-17(25-12)13-9-14-11-21(19(23)15-3-2-6-20-15)7-8-24-18(14)16(22)10-13/h2-5,9-10,15,20,22H,6-8,11H2,1H3
• InChIKey: BRQYEDDAPYJOPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.668527
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4332865
• LogD (pH = 7.4): 0.94270295
• Log P: 2.1862998
• 摩尔折射率: 98.6586 cm^3
• 极化性: 38.731266 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 2.66
• LOG S: -4.07
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2