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

• ChemBase编号: 669832
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(c2cc(ncn2)OC)C1
• Canonical SMILES: COc1ncnc(c1)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C19H19N3O3S/c1-12-3-4-16(26-12)13-7-14-10-22(5-6-25-19(14)15(23)8-13)17-9-18(24-2)21-11-20-17/h3-4,7-9,11,23H,5-6,10H2,1-2H3
• InChIKey: CEFIRVFBXHGTAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-methoxypyrimidin-4-yl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(6-methoxypyrimidin-4-yl)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(6-methoxypyrimidin-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: 9.521256
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.2895045
• LogD (pH = 7.4): 4.346888
• Log P: 4.350969
• 摩尔折射率: 102.4112 cm^3
• 极化性: 39.2232 Å^3
• 极化表面积: 67.71 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: 5
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.74
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 3