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

• ChemBase编号: 619423
• 分子式: C21H22N2O3S
• 平均质量: 382.47598
• 单一同位素质量: 382.13511357
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)Cc1nccc(c1)OC
• Canonical SMILES: COc1ccnc(c1)CN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C21H22N2O3S/c1-14-3-4-20(27-14)15-9-16-12-23(7-8-26-21(16)19(24)10-15)13-17-11-18(25-2)5-6-22-17/h3-6,9-11,24H,7-8,12-13H2,1-2H3
• InChIKey: ZHHDZZRQQVHNFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methoxypyridin-2-yl)methyl]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[(4-methoxypyridin-2-yl)methyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(4-methoxypyridin-2-yl)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: 9.522592
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.307325
• LogD (pH = 7.4): 3.7683442
• Log P: 3.7827165
• 摩尔折射率: 106.5549 cm^3
• 极化性: 42.337173 Å^3
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.47
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 4