5-{[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 723128
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)OC)OCCN(C2)Cc1cnc(nc1)N
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cnc(nc1)N)c1ccc(s1)C
• InChI: InChI=1S/C20H22N4O2S/c1-13-3-4-18(27-13)15-7-16-12-24(11-14-9-22-20(21)23-10-14)5-6-26-19(16)17(8-15)25-2/h3-4,7-10H,5-6,11-12H2,1-2H3,(H2,21,22,23)
• InChIKey: UVNSWSQQCNLFRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: 5-{[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}pyrimidin-2-amine
• 别名: 5-{[9-methoxy-7-(5-methyl-2-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.580502
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2032013
• LogD (pH = 7.4): 3.1079445
• Log P: 3.148832
• 摩尔折射率: 108.5638 cm^3
• 极化性: 41.982197 Å^3
• 极化表面积: 73.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.32
• LOG S: -2.96
• 极化表面积: 73.5 Å^2
• 可自由旋转的化学键: 4