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

• ChemBase编号: 536010
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: c1(N2Cc3c(c(cc(c4sc(cc4)C)c3)O)OCC2)c(c(ncn1)C)C
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)c1ncnc(c1C)C
• InChI: InChI=1S/C20H21N3O2S/c1-12-4-5-18(26-12)15-8-16-10-23(6-7-25-19(16)17(24)9-15)20-13(2)14(3)21-11-22-20/h4-5,8-9,11,24H,6-7,10H2,1-3H3
• InChIKey: YQHMBAVHRPCWBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5,6-dimethylpyrimidin-4-yl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(5,6-dimethylpyrimidin-4-yl)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(5,6-dimethylpyrimidin-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: 9.521323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.121544
• LogD (pH = 7.4): 4.546139
• Log P: 4.5589743
• 摩尔折射率: 105.2672 cm^3
• 极化性: 40.227222 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.82
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 2