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

• ChemBase编号: 839682
• 分子式: C18H18N2O2S2
• 平均质量: 358.47772
• 单一同位素质量: 358.08096983
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)Cc1ncsc1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)Cc1cscn1
• InChI: InChI=1S/C18H18N2O2S2/c1-12-2-3-17(24-12)13-6-14-8-20(9-15-10-23-11-19-15)4-5-22-18(14)16(21)7-13/h2-3,6-7,10-11,21H,4-5,8-9H2,1H3
• InChIKey: DUCFRNUKKGDWFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.82
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 1
• LogD (pH = 5.5): 3.5710256
• LogD (pH = 7.4): 3.8094578
• Log P: 3.816853
• 摩尔折射率: 97.457 cm^3
• 极化性: 38.49216 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
• Acid pKa: 9.522532
• 质子受体: 4