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

• ChemBase编号: 342893
• 分子式: C20H20N2O3S
• 平均质量: 368.4494
• 单一同位素质量: 368.11946351
• SMILES: C(=O)(c1n(ccc1)C)N1Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)C(=O)c1cccn1C
• InChI: InChI=1S/C20H20N2O3S/c1-13-5-6-18(26-13)14-10-15-12-22(8-9-25-19(15)17(23)11-14)20(24)16-4-3-7-21(16)2/h3-7,10-11,23H,8-9,12H2,1-2H3
• InChIKey: GVTBKBSFBDRPID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-pyrrole-2-carbonyl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(1-methylpyrrole-2-carbonyl)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(1-methyl-1H-pyrrol-2-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: 9.521091
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6567042
• LogD (pH = 7.4): 3.6534946
• Log P: 3.6567454
• 摩尔折射率: 102.6329 cm^3
• 极化性: 39.658882 Å^3
• 极化表面积: 54.7 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: 3
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.2
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 2