9-methoxy-7-(5-methylthiophen-2-yl)-4-(pyrimidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 533943
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OC)OCCN(c2ncncc2)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)c1ccncn1)c1ccc(s1)C
• InChI: InChI=1S/C19H19N3O2S/c1-13-3-4-17(25-13)14-9-15-11-22(18-5-6-20-12-21-18)7-8-24-19(15)16(10-14)23-2/h3-6,9-10,12H,7-8,11H2,1-2H3
• InChIKey: ZRBWFFUPIVLHED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8871775
• LogD (pH = 7.4): 4.0573664
• Log P: 4.0600767
• 摩尔折射率: 100.1168 cm^3
• 极化性: 38.611855 Å^3
• 极化表面积: 47.48 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: 0
• Log P: 3.15
• LOG S: -4.47
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 3