7-(2-methylphenyl)-4-(1,3-thiazol-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 739973
• 分子式: C20H20N2O2S
• 平均质量: 352.45
• 单一同位素质量: 352.12454889
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)Cc1ncsc1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1cscn1)c1ccccc1C
• InChI: InChI=1S/C20H20N2O2S/c1-14-4-2-3-5-18(14)15-8-16-10-22(11-17-12-25-13-21-17)6-7-24-20(16)19(23)9-15/h2-5,8-9,12-13,23H,6-7,10-11H2,1H3
• InChIKey: XYPBBCSEQNMUMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methylphenyl)-4-(1,3-thiazol-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(2-methylphenyl)-4-(1,3-thiazol-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(2-methylphenyl)-4-(1,3-thiazol-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.645674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5659738
• LogD (pH = 7.4): 3.8983252
• Log P: 3.9072657
• 摩尔折射率: 100.552 cm^3
• 极化性: 39.84996 Å^3
• 极化表面积: 45.59 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: 2.53
• LOG S: -2.92
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3