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

• ChemBase编号: 743122
• 分子式: C20H21NO3S
• 平均质量: 355.45064
• 单一同位素质量: 355.12421454
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)Cc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C20H21NO3S/c1-13-3-5-17(24-13)12-21-7-8-23-20-16(11-21)9-15(10-18(20)22)19-6-4-14(2)25-19/h3-6,9-10,22H,7-8,11-12H2,1-2H3
• InChIKey: BIRFUZCOKVUTAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.52353
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0732863
• LogD (pH = 7.4): 4.2468185
• Log P: 4.336396
• 摩尔折射率: 100.3114 cm^3
• 极化性: 39.348774 Å^3
• 极化表面积: 45.84 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: 4
• 质子供体: 1
• Log P: 3.76
• LOG S: -4.0
• 极化表面积: 45.84 Å^2
• 可自由旋转的化学键: 3