4-(6-cyclopropylpyrimidin-4-yl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 817599
• 分子式: C21H21N3O2S
• 平均质量: 379.47534
• 单一同位素质量: 379.13544793
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(c2cc(C3CC3)ncn2)C1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C21H21N3O2S/c1-13-2-5-19(27-13)15-8-16-11-24(6-7-26-21(16)18(25)9-15)20-10-17(14-3-4-14)22-12-23-20/h2,5,8-10,12,14,25H,3-4,6-7,11H2,1H3
• InChIKey: YDGUIZDWRXJDDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-cyclopropylpyrimidin-4-yl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(6-cyclopropylpyrimidin-4-yl)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(6-cyclopropylpyrimidin-4-yl)-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.52129
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.534372
• LogD (pH = 7.4): 4.816858
• Log P: 4.825349
• 摩尔折射率: 107.6252 cm^3
• 极化性: 41.4152 Å^3
• 极化表面积: 58.48 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: 3.58
• LOG S: -5.02
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3