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

• ChemBase编号: 749859
• 分子式: C20H19NO4S
• 平均质量: 369.43416
• 单一同位素质量: 369.10347909
• SMILES: C(=O)(N1Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1)c1c(cco1)C
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)C(=O)c1occc1C
• InChI: InChI=1S/C20H19NO4S/c1-12-5-7-24-18(12)20(23)21-6-8-25-19-15(11-21)9-14(10-16(19)22)17-4-3-13(2)26-17/h3-5,7,9-10,22H,6,8,11H2,1-2H3
• InChIKey: YOBIPMZYVOWRPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methylfuran-2-carbonyl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(3-methylfuran-2-carbonyl)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(3-methyl-2-furoyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.006811
• LogD (pH = 7.4): 4.003601
• Log P: 4.006852
• 摩尔折射率: 100.532 cm^3
• 极化性: 38.82958 Å^3
• 极化表面积: 62.91 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: 1
• Log P: 3.35
• LOG S: -4.75
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 2