7-(5-methylthiophen-2-yl)-4-[6-(propan-2-yl)pyrimidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 723849
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(c2cc(ncn2)C(C)C)C1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)c1ncnc(c1)C(C)C
• InChI: InChI=1S/C21H23N3O2S/c1-13(2)17-10-20(23-12-22-17)24-6-7-26-21-16(11-24)8-15(9-18(21)25)19-5-4-14(3)27-19/h4-5,8-10,12-13,25H,6-7,11H2,1-3H3
• InChIKey: MZMYPPJWXMJCBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-methylthiophen-2-yl)-4-[6-(propan-2-yl)pyrimidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(6-isopropylpyrimidin-4-yl)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(6-isopropylpyrimidin-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: 9.521298
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.95865
• LogD (pH = 7.4): 5.2795568
• Log P: 5.289075
• 摩尔折射率: 109.4274 cm^3
• 极化性: 42.144943 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.86
• LOG S: -5.28
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3